Details of the Drug

General Information of Drug (ID: DM6KSN9)

Drug Name

5-(4'-benzoylbiphenyl-4-yl)-2-furoic acid

Synonyms

CHEMBL222717

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): 1

Molecular Weight (mw)

368.4

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H16O4
IUPAC Name: 5-[4-(4-benzoylphenyl)phenyl]furan-2-carboxylic acid
Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=CC=C(O4)C(=O)O
InChI: InChI=1S/C24H16O4/c25-23(19-4-2-1-3-5-19)20-12-8-17(9-13-20)16-6-10-18(11-7-16)21-14-15-22(28-21)24(26)27/h1-15H,(H,26,27)
InChIKey: UKLDRYNCWUIPPD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Creatine kinase (CK)	TT9INHD	KCRB_HUMAN ; KCRS_HUMAN ; KCRU_HUMAN ; KCRM_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	NMR screening applied to the fragment-based generation of inhibitors of creatine kinase exploiting a new interaction proximate to the ATP binding s... J Med Chem. 2007 Apr 19;50(8):1865-75.