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4-(4-methylpyridin-3-yl)-1-(pyridin-2-yl)-1H-benzo[d]imidazole

ID: ALA2147034

Chembl Id: CHEMBL2147034

PubChem CID: 56953606

Max Phase: Preclinical

Molecular Formula: C18H14N4

Molecular Weight: 286.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccncc1-c1cccc2c1ncn2-c1ccccn1

Standard InChI: InChI=1S/C18H14N4/c1-13-8-10-19-11-15(13)14-5-4-6-16-18(14)21-12-22(16)17-7-2-3-9-20-17/h2-12H,1H3

Standard InChI Key: WDKLQTCTEXQEBO-UHFFFAOYSA-N

Parent:

ALA2147034
4-(4-Methylpyridin-3-yl)-1-pyridin-2-ylbenzimidazole

CYP17A1 Tclin Cytochrome P450 17A1 (3627 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsome (8277 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 286.34	Molecular Weight (Monoisotopic): 286.1218	AlogP: 3.79	#Rotatable Bonds: 2
Polar Surface Area: 43.60	Molecular Species: NEUTRAL	HBA: 4	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 5.45	CX LogP: 3.46	CX LogD: 3.46
Aromatic Rings: 4	Heavy Atoms: 22	QED Weighted: 0.56	Np Likeness Score: -1.25

1. Blass B.. (2012) Substituted benzimidazole and imidazopyridine compounds useful as cyp17 modulators: patent highlight., 3 (8): [PMID:24900520] [10.1021/ml300157r]
2. Huang A, Jayaraman L, Fura A, Vite GD, Trainor GL, Gottardis MM, Spires TE, Spires VM, Rizzo CA, Obermeier MT, Elzinga PA, Todderud G, Fan Y, Newitt JA, Beyer SM, Zhu Y, Warrack BM, Goodenough AK, Tebben AJ, Doweyko AM, Gold DL, Balog A.. (2016) Discovery of the Selective CYP17A1 Lyase Inhibitor BMS-351 for the Treatment of Prostate Cancer., 7 (1): [PMID:26819663] [10.1021/acsmedchemlett.5b00310]
3. (2015) Substituted benzimidazole and imidazopyridine compounds useful as CYP17 modulators,

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