Details of the Drug

General Information of Drug (ID: DMH0QKA)

Drug Name
GDC-0199
Indication
Disease Entry ICD 11 Status REF
Chronic lymphocytic leukaemia 2A82.0 Approved [1]
Solid tumour/cancer 2A00-2F9Z Approved [2]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 868.4
Logarithm of the Partition Coefficient (xlogp) 8.2
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C45H50ClN7O7S
IUPAC Name
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
Canonical SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C
InChI
InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
InChIKey
LQBVNQSMGBZMKD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49846579
ChEBI ID
CHEMBL3137309
CAS Number
1257044-40-8
TTD ID
D00PBX
ACDINA ID
D00724
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Apoptosis regulator Bcl-2 (BCL-2) TTJGNVC BCL2_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Chronic lymphocytic leukaemia
ICD Disease Classification 2A82.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Apoptosis regulator Bcl-2 (BCL-2) DTT BCL2 2.52E-02 0.17 0.72
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Same Disease as GDC-0199
DDI Drug Name DDI Drug ID Severity Mechanism Disease REF
IPI-145 DMWA24P Major Decreased metabolism of GDC-0199 caused by IPI-145 mediated inhibition of CYP450 enzyme. Mature B-cell leukaemia [2A82] [4]
Coadministration of a Drug Treating the Disease Different from GDC-0199 (Comorbidity)
DDI Drug Name DDI Drug ID Severity Mechanism Comorbidity REF
Ivosidenib DM8S6T7 Moderate Increased metabolism of GDC-0199 caused by Ivosidenib mediated induction of CYP450 enzyme. Acute myeloid leukaemia [2A60] [5]
Arn-509 DMT81LZ Major Increased metabolism of GDC-0199 caused by Arn-509 mediated induction of CYP450 enzyme. Acute myeloid leukaemia [2A60] [6]
Emapalumab DMZG5WL Moderate Altered metabolism of GDC-0199 due to Emapalumab alters the formation of CYP450 enzymes. Adaptive immunity immunodeficiency [4A01] [7]
Troleandomycin DMUZNIG Major Decreased metabolism of GDC-0199 caused by Troleandomycin mediated inhibition of CYP450 enzyme. Bacterial infection [1A00-1C4Z] [6]
Ag-221 DMS0ZBI Moderate Decreased clearance of GDC-0199 due to the transporter inhibition by Ag-221. BCR-ABL1-negative chronic myeloid leukaemia [2A41] [4]
Erdafitinib DMI782S Moderate Decreased clearance of GDC-0199 due to the transporter inhibition by Erdafitinib. Bladder cancer [2C94] [8]
Pexidartinib DMS2J0Z Major Increased metabolism of GDC-0199 caused by Pexidartinib mediated induction of CYP450 enzyme. Bone/articular cartilage neoplasm [2F7B] [6]
Tucatinib DMBESUA Major Decreased metabolism of GDC-0199 caused by Tucatinib mediated inhibition of CYP450 enzyme. Breast cancer [2C60-2C6Y] [6]
PF-04449913 DMSB068 Major Decreased clearance of GDC-0199 due to the transporter inhibition by PF-04449913. Chronic myelomonocytic leukaemia [2A40] [4]
MK-8228 DMOB58Q Major Decreased metabolism of GDC-0199 caused by MK-8228 mediated inhibition of CYP450 enzyme. Cytomegaloviral disease [1D82] [4]
Ingrezza DMVPLNC Major Decreased clearance of GDC-0199 due to the transporter inhibition by Ingrezza. Dystonic disorder [8A02] [4]
Eslicarbazepine DMZREFQ Major Increased metabolism of GDC-0199 caused by Eslicarbazepine mediated induction of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [6]
Tazemetostat DMWP1BH Moderate Increased metabolism of GDC-0199 caused by Tazemetostat mediated induction of CYP450 enzyme. Follicular lymphoma [2A80] [6]
Berotralstat DMWA2DZ Major Decreased metabolism of GDC-0199 caused by Berotralstat mediated inhibition of CYP450 enzyme. Innate/adaptive immunodeficiency [4A00] [4]
PF-06463922 DMKM7EW Major Increased metabolism of GDC-0199 caused by PF-06463922 mediated induction of CYP450 enzyme. Lung cancer [2C25] [6]
Capmatinib DMYCXKL Major Decreased clearance of GDC-0199 due to the transporter inhibition by Capmatinib. Lung cancer [2C25] [4]
Selpercatinib DMZR15V Moderate Decreased metabolism of GDC-0199 caused by Selpercatinib mediated inhibition of CYP450 enzyme. Lung cancer [2C25] [4]
Ubrogepant DM749I3 Moderate Decreased clearance of GDC-0199 due to the transporter inhibition by Ubrogepant. Migraine [8A80] [9]
Rimegepant DMHOAUG Moderate Decreased clearance of GDC-0199 due to the transporter inhibition by Rimegepant. Migraine [8A80] [10]
Lasmiditan DMXLVDT Moderate Decreased clearance of GDC-0199 due to the transporter inhibition by Lasmiditan. Migraine [8A80] [11]
Siponimod DM2R86O Major Additive immunosuppressive effects by the combination of GDC-0199 and Siponimod. Multiple sclerosis [8A40] [4]
Ocrelizumab DMEZ2KH Moderate Additive immunosuppressive effects by the combination of GDC-0199 and Ocrelizumab. Multiple sclerosis [8A40] [12]
Ozanimod DMT6AM2 Major Additive immunosuppressive effects by the combination of GDC-0199 and Ozanimod. Multiple sclerosis [8A40] [7]
Fedratinib DM4ZBK6 Major Decreased metabolism of GDC-0199 caused by Fedratinib mediated inhibition of CYP450 enzyme. Myeloproliferative neoplasm [2A20] [4]
Entrectinib DMMPTLH Moderate Decreased metabolism of GDC-0199 caused by Entrectinib mediated inhibition of CYP450 enzyme. Non-small cell lung cancer [2C25] [4]
Istradefylline DM20VSK Major Decreased clearance of GDC-0199 due to the transporter inhibition by Istradefylline. Parkinsonism [8A00] [4]
Abametapir DM2RX0I Moderate Decreased metabolism of GDC-0199 caused by Abametapir mediated inhibition of CYP450 enzyme. Pediculosis [1G00] [13]
Lefamulin DME6G97 Moderate Decreased metabolism of GDC-0199 caused by Lefamulin mediated inhibition of CYP450 enzyme. Pneumonia [CA40] [14]
Darolutamide DMV7YFT Moderate Decreased clearance of GDC-0199 due to the transporter inhibition by Darolutamide. Prostate cancer [2C82] [15]
Sarilumab DMOGNXY Moderate Altered metabolism of GDC-0199 due to Sarilumab alters the formation of CYP450 enzymes. Rheumatoid arthritis [FA20] [7]
Tedizolid DMG2SKR Moderate Decreased clearance of GDC-0199 due to the transporter inhibition by Tedizolid. Skin and skin-structure infection [1F28-1G0Z] [7]
Larotrectinib DM26CQR Moderate Decreased metabolism of GDC-0199 caused by Larotrectinib mediated inhibition of CYP450 enzyme. Solid tumour/cancer [2A00-2F9Z] [4]
LEE011 DMMX75K Major Decreased metabolism of GDC-0199 caused by LEE011 mediated inhibition of CYP450 enzyme. Solid tumour/cancer [2A00-2F9Z] [4]
Fostamatinib DM6AUHV Moderate Decreased clearance of GDC-0199 due to the transporter inhibition by Fostamatinib. Thrombocytopenia [3B64] [16]
⏷ Show the Full List of 34 DDI Information of This Drug

Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG
DIG Name DIG ID PubChem CID Functional Classification
Sodium stearyl fumarate E00545 23665634 lubricant
Calcium hydrogenphosphate E00294 24441 Diluent
Eisenoxyd E00585 56841934 Colorant
Ferric hydroxide oxide yellow E00539 23320441 Colorant
Ferrosoferric oxide E00231 14789 Colorant
Polysorbate 80 E00665 Not Available Dispersing agent; Emollient; Emulsifying agent; Plasticizing agent; Solubilizing agent; Surfactant; Suspending agent
Polyvinyl alcohol E00666 Not Available Coating agent; Emulsion stabilizing agent; Film/Membrane-forming agent
Silicon dioxide E00670 Not Available Anticaking agent; Opacifying agent; Viscosity-controlling agent
Talc E00520 16211421 Anticaking agent; Diluent; Glidant; lubricant
Titanium dioxide E00322 26042 Coating agent; Colorant; Opacifying agent
⏷ Show the Full List of 10 Pharmaceutical Excipients of This Drug
Pharmaceutical Formulation
Formulation Name Drug Dosage Dosage Form Route
Venetoclax 50 mg tablet 50 mg Oral Tablet Oral
Venetoclax 10 mg tablet 10 mg Oral Tablet Oral
Venetoclax 100 mg tablet 100 mg Oral Tablet Oral
Jump to Detail Pharmaceutical Formulation Page of This Drug

References

1 2016 FDA drug approvals. Nat Rev Drug Discov. 2017 Feb 2;16(2):73-76.
2 Small molecules, big targets: drug discovery faces the protein-protein interaction challenge.Nat Rev Drug Discov. 2016 Aug;15(8):533-50.
3 ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets. Nat Med. 2013 Feb;19(2):202-8.
4 Cerner Multum, Inc. "Australian Product Information.".
5 Product Information. Tibsovo (ivosidenib). Agios Pharmaceuticals, Cambridge, MA.
6 Product Information. Venclexta (venetoclax). AbbVie US LLC, North Chicago, IL.
7 Cerner Multum, Inc. "UK Summary of Product Characteristics.".
8 Product Information. Balversa (erdafitinib). Janssen Products, LP, Horsham, PA.
9 Product Information. Ubrelvy (ubrogepant). Allergan Inc, Irvine, CA.
10 Product Information. Nurtec ODT (rimegepant). Biohaven Pharmaceuticals, New Haven, CT.
11 Product Information. Reyvow (lasmiditan). Lilly, Eli and Company, Indianapolis, IN.
12 Product Information. Ocrevus (ocrelizumab). Genentech, South San Francisco, CA.
13 Product Information. Xeglyze (abametapir topical). Dr. Reddy's Laboratories Inc, Upper Saddle River, NJ.
14 Product Information. Xenleta (lefamulin). Nabriva Therapeutics US, Inc., King of Prussia, PA.
15 Product Information. Nubeqa (darolutamide). Bayer HealthCare Pharmaceuticals Inc., Whippany, NJ.
16 Product Information. Tavalisse (fostamatinib). Rigel Pharmaceuticals, South San Francisco, CA.