1-cyclopropyl-5,6-difluoro-2-(5-fluoro-4-methylpyridin-3-yl)-1H-benzo[d]imidazole

ID: ALA3582481

Chembl Id: CHEMBL3582481

PubChem CID: 56645571

Max Phase: Preclinical

Molecular Formula: C16H12F3N3

Molecular Weight: 303.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(F)cncc1-c1nc2cc(F)c(F)cc2n1C1CC1

Standard InChI:  InChI=1S/C16H12F3N3/c1-8-10(6-20-7-13(8)19)16-21-14-4-11(17)12(18)5-15(14)22(16)9-2-3-9/h4-7,9H,2-3H2,1H3

Standard InChI Key:  WPQXLUHKXSHBCJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3582481

   1-Cyclopropyl-5,6-difluoro-2-(5-fluoro-4-methylpyridin-3-yl)benzimidazole

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: 303.29

Molecular Weight (Monoisotopic): 303.0983

AlogP: 4.16

#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: 4.68

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -1.05

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