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]
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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
CAS Number: 328968-36-1
TTD ID: D0YL8Z

Combinatorial Drugs (CBD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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.