Details of the Drug

General Information of Drug (ID: DMD0OZ8)

Drug Name

3-phenyl-1,4-dihydroindeno[1,2-c]pyrazole

Synonyms

3-phenyl-1,4-dihydroindeno[1,2-c]pyrazole; CHEMBL215971; SCHEMBL6968182; NZNCUNCNFCUBOK-UHFFFAOYSA-N; BDBM50188284; ZINC36338882

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)

232.28

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C16H12N2
IUPAC Name: 3-phenyl-1,4-dihydroindeno[1,2-c]pyrazole
Canonical SMILES: C1C2=CC=CC=C2C3=C1C(=NN3)C4=CC=CC=C4
InChI: InChI=1S/C16H12N2/c1-2-6-11(7-3-1)15-14-10-12-8-4-5-9-13(12)16(14)18-17-15/h1-9H,10H2,(H,17,18)
InChIKey: NZNCUNCNFCUBOK-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]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Hit-to-lead optimization of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of KDR kinase inhibitors. Bioorg Med Chem Lett. 2006 Aug 15;16(16):4371-5.