1-cyclopropyl-5,6-difluoro-2-(pyridin-3-yl)-1H-benzo[d]imidazole

ID: ALA3582469

Chembl Id: CHEMBL3582469

PubChem CID: 56645364

Max Phase: Preclinical

Molecular Formula: C15H11F2N3

Molecular Weight: 271.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cc2nc(-c3cccnc3)n(C3CC3)c2cc1F

Standard InChI:  InChI=1S/C15H11F2N3/c16-11-6-13-14(7-12(11)17)20(10-3-4-10)15(19-13)9-2-1-5-18-8-9/h1-2,5-8,10H,3-4H2

Standard InChI Key:  YOLCMHZZRNTFNX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3582469

   1-Cyclopropyl-5,6-difluoro-2-pyridin-3-ylbenzimidazole

Molecule Features

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

Calculated Properties

Molecular Weight: 271.27

Molecular Weight (Monoisotopic): 271.0921

AlogP: 3.71

#Rotatable Bonds: 2

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.81

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -1.66

References

1. Hoyt SB, Park MK, London C, Xiong Y, Tata J, Bennett DJ, Cooke A, Cai J, Carswell E, Robinson J, MacLean J, Brown L, Belshaw S, Clarkson TR, Liu K, Liang GB, Struthers M, Cully D, Wisniewski T, Ren N, Bopp C, Sok A, Cai TQ, Stribling S, Pai LY, Ma X, Metzger J, Verras A, McMasters D, Chen Q, Tung E, Tang W, Salituro G, Buist N, Kuethe J, Rivera N, Clemas J, Zhou G, Gibson J, Maxwell CA, Lassman M, McLaughlin T, Castro-Perez J, Szeto D, Forrest G, Hajdu R, Rosenbach M, Ali A..  (2015)  Discovery of Benzimidazole CYP11B2 Inhibitors with in Vivo Activity in Rhesus Monkeys.,  6  (5): [PMID:26005536] [10.1021/acsmedchemlett.5b00054]

Source

Source(1):

• Scientific Literature