Details of the Drug

General Information of Drug (ID: DMCOQKH)

Drug Name
C646
Synonyms
328968-36-1; CHEMBL1797936; 4-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid; C24H19N3O6; 4-[4-[[5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid; C 646; AC1LPE4V; GTPL7004; SCHEMBL12092858; QCR-235; DTXSID30361651; MolPort-002-171-380; CHEBI:132974; ZINC8780879; s7152; 2295AH; AKOS000113052; SB19338; ST020490; C646, > J-018925; BRD-K73383190-001-03-1
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 445.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H19N3O6
IUPAC Name
4-[(4E)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
Canonical SMILES
CC1=CC(=C(C=C1C)[N+](=O)[O-])C2=CC=C(O2)/C=C/3\\C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C
InChI
InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)/b19-12+
InChIKey
HEKJYZZSCQBJGB-XDHOZWIPSA-N
Cross-matching ID
PubChem CID
1285940
ChEBI ID
CHEMBL3734823
CAS Number
328968-36-1
TTD ID
D0YL8Z
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
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone acetyltransferase KAT6B (KAT6B) TTH4VJL KAT6B_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Small molecule inhibitors of histone acetyltransferases and deacetylases are potential drugs for inflammatory diseases. Drug Discov Today. 2014 May;19(5):654-60.
2 Virtual ligand screening of the p300/CBP histone acetyltransferase: identification of a selective small molecule inhibitor. Chem Biol. 2010 May 28;17(5):471-82.