Details of the Drug

General Information of Drug (ID: DM5RX0K)

Drug Name

6-(1H-Benzoimidazol-2-yl)-benzocyclohepten-7-one

Synonyms

benzoannulenone 1; AC1NS6NT; CHEMBL327029; BDBM5326; 6-(1H-benzimidazol-2-yl)benzo[7]annulen-7-one

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)

272.3

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H12N2O
IUPAC Name: 6-(1H-benzimidazol-2-yl)benzo[7]annulen-7-one
Canonical SMILES: C1=CC=C2C=C(C(=O)C=CC2=C1)C3=NC4=CC=CC=C4N3
InChI: InChI=1S/C18H12N2O/c21-17-10-9-12-5-1-2-6-13(12)11-14(17)18-19-15-7-3-4-8-16(15)20-18/h1-11H,(H,19,20)
InChIKey: OZPIXWTVOIXFBH-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Vascular endothelial growth factor receptor 2 (KDR)	DTT	KDR	1.98E-01	0.11	0.2

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Optimization of the indolyl quinolinone class of KDR (VEGFR-2) kinase inhibitors: effects of 5-amido- and 5-sulphonamido-indolyl groups on pharmaco... Bioorg Med Chem Lett. 2004 Jan 19;14(2):351-5.