Details of the Drug

General Information of Drug (ID: DMJKFNU)

Drug Name
DCC-2036
Synonyms
REBASTINIB; DCC-2036; 1020172-07-9; DCC-2036 (Rebastinib); DCC 2036; CHEBI:62166; UNII-75017Q6I97; Rebastinib(DCC-2036); 4-(4-(3-(3-(tert-butyl)-1-(quinolin-6-yl)-1H-pyrazol-5-yl)ureido)-3-fluorophenoxy)-N-methylpicolinamide; DCC2036; DP-1919; 4-[4-({[3-Tert-Butyl-1-(Quinolin-6-Yl)-1h-Pyrazol-5-Yl]carbamoyl}amino)-3-Fluorophenoxy]-N-Methylpyridine-2-Carboxamide; 75017Q6I97; 4-[4-[(5-Tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide,4-methylbenzenesulfonic acid;4-[4-[(
Indication
Disease Entry ICD 11 Status REF
Chronic myeloid leukaemia 2A20 Phase 1/2 [1]
Acute lymphoblastic leukaemia 2A85 Phase 1 [1]
Breast cancer 2C60-2C65 Phase 1 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 553.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C30H28FN7O3
IUPAC Name
4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
Canonical SMILES
CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)NC)F)C4=CC5=C(C=C4)N=CC=C5
InChI
InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
InChIKey
WVXNSAVVKYZVOE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25066467
ChEBI ID
CHEMBL62166
CAS Number
1020172-07-9
UNII
75017Q6I97
DrugBank ID
DB13005
TTD ID
D0E0NM
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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
Angiopoietin 1 receptor (TEK) TT9VGXW TIE2_HUMAN Inhibitor [2]
Tyrosine-protein kinase ABL1 (ABL) TT3PJMV ABL1_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 myeloid leukaemia
ICD Disease Classification 2A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine-protein kinase ABL1 (ABL) DTT ABL1 2.14E-05 -0.34 -0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00827138) Study Safety and Preliminary Efficacy of DCC-2036 in Patients With Leukemias (Ph+ CML With T315I Mutation). U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Company report (Deciphera Pharmaceuticals: Tumor-Targeted Programs and Indications)