Details of the Drug

General Information of Drug (ID: DM726HX)

Drug Name
MGCD-0103
Synonyms
Mocetinostat; MG 0103; MG 4230; MG 4915; MG 5026; MG0103; MG4230; MG4915; MG5206; MGCD 0103; MGCD0103; MG-0103; MG-4230; MG-4915; MG-5026; Mocetinostat, MGCD0103; N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide; N-(2-Aminophenyl)-4-((4-pyridin-3-ylpyrimidin-2-ylamino)methyl)benzamide
Indication
Disease Entry ICD 11 Status REF
Non-small-cell lung cancer 2C25.Y Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [2]
Diffuse large B-cell lymphoma 2A81 Phase 1/2 [3]
Melanoma 2C30 Phase 1 [4]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 396.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H20N6O
IUPAC Name
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
Canonical SMILES
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4
InChI
InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
InChIKey
HRNLUBSXIHFDHP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9865515
ChEBI ID
CHEBI:94525
CAS Number
726169-73-9
UNII
A6GWB8T96J
DrugBank ID
DB11830
TTD ID
D00FHR
VARIDT ID
DR00735
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD 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
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Inhibitor [1]
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Borealin (CDCA8) OT17D55D BOREA_HUMAN Gene/Protein Processing [6]
Ceramide glucosyltransferase OTRT5P5I CEGT_HUMAN Gene/Protein Processing [7]
Cyclin-dependent kinase 1 (CDK1) OTW1SC2N CDK1_HUMAN Gene/Protein Processing [6]
ERBB receptor feedback inhibitor 1 (ERRFI1) OT7VZ2IZ ERRFI_HUMAN Gene/Protein Processing [7]
G-protein coupled receptor 183 (GPR183) OTRILX7G GP183_HUMAN Gene/Protein Processing [7]
Histone deacetylase 2 (HDAC2) OTUYVFKN HDAC2_HUMAN Gene/Protein Processing [6]
Histone deacetylase 3 (HDAC3) OTC6GUV3 HDAC3_HUMAN Gene/Protein Processing [6]
Histone H3.1t (H3-4) OTY6ITYF H31T_HUMAN Post-Translational Modifications [8]
Histone H4 (H4C1) OTB71W46 H4_HUMAN Post-Translational Modifications [8]
PH and SEC7 domain-containing protein 3 (PSD3) OTTN9B9O PSD3_HUMAN Gene/Protein Processing [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Non-small-cell lung cancer
ICD Disease Classification 2C25.Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 1 (HDAC1) DTT HDAC1 1.54E-06 0.66 4.44
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7008).
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 Protein methyltransferases as a target class for drug discovery. Nat Rev Drug Discov. 2009 Sep;8(9):724-32.
6 Induction of USP17 by combining BET and HDAC inhibitors in breast cancer cells. Oncotarget. 2015 Oct 20;6(32):33623-35. doi: 10.18632/oncotarget.5601.
7 Development and validation of the TGx-HDACi transcriptomic biomarker to detect histone deacetylase inhibitors in human TK6 cells. Arch Toxicol. 2021 May;95(5):1631-1645. doi: 10.1007/s00204-021-03014-2. Epub 2021 Mar 26.
8 A systematic assessment of radiation dose enhancement by 5-Aza-2'-deoxycytidine and histone deacetylase inhibitors in head-and-neck squamous cell carcinoma. Int J Radiat Oncol Biol Phys. 2009 Mar 1;73(3):904-12. doi: 10.1016/j.ijrobp.2008.10.032.