Details of the Drug

General Information of Drug (ID: DM0CSH8)

Drug Name

2-(1H-indazol-3-yl)-1H-benzo[d]imidazole

Synonyms

3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE; CHEMBL383990; 3-(1H-1,3-benzodiazol-2-yl)-2H-indazole; 2-(2H-indazol-3-yl)-1H-1,3-benzodiazole; IDZ; 1097816-83-5; Indazole Compound 2; 2c3l; AC1Q4XAS; AC1NS1P1; SCHEMBL311148; BDBM16590; 3-benzimidazol-2-yl-1h-indazole; JTKFRFMSUBOCIQ-UHFFFAOYSA-N; MolPort-016-542-829; ZINC14961821; AKOS009356321; NE25942; MCULE-6782886882; DB07959; 2-(1H-indazol-3-yl)-1H-benzimidazole; 3-(1H-benzoimidazol-2-yl)-1H-indazole; 2-(1H-Indazole-3-yl)-1H-benzoimidazole; EN300-70692

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)

234.26

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H10N4
IUPAC Name: 2-(1H-indazol-3-yl)-1H-benzimidazole
Canonical SMILES: C1=CC=C2C(=C1)C(=NN2)C3=NC4=CC=CC=C4N3
InChI: InChI=1S/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)
InChIKey: JTKFRFMSUBOCIQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 135464491
TTD ID: D0XC6G

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Checkpoint kinase-1 (CHK1)	TTTU902	CHK1_HUMAN	Inhibitor	[1]
Fibroblast growth factor receptor 1 (FGFR1)	TTRLW2X	FGFR1_HUMAN	Inhibitor	[2]
Platelet-derived growth factor receptor beta (PDGFRB)	TTI7421	PGFRB_HUMAN	Inhibitor	[2]
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_HUMAN	Inhibitor	[2]
VEGFR1 messenger RNA (VEGFR1 mRNA)	TT1VAUK	VGFR1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Fibroblast growth factor receptor 1 (FGFR1)	DTT	FGFR1	4.79E-02	-0.03	-0.15
Platelet-derived growth factor receptor beta (PDGFRB)	DTT	PDGFRB	5.35E-10	0.36	0.89
VEGFR1 messenger RNA (VEGFR1 mRNA)	DTT	FLT1	1.64E-05	0.29	0.51

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2	Design and structure-activity relationship of 3-benzimidazol-2-yl-1H-indazoles as inhibitors of receptor tyrosine kinases. Bioorg Med Chem Lett. 2006 Jul 1;16(13):3595-9.