2-(1-benzyl-5-(4-(methylthio)phenyl)-1H-1,2,3-triazol-4-yl)-N-(cyanomethyl)-5,5-difluorocyclohexanecarboxamide

ID: ALA245579

Chembl Id: CHEMBL245579

PubChem CID: 44440451

Max Phase: Preclinical

Molecular Formula: C25H25F2N5OS

Molecular Weight: 481.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1ccc(-c2c(C3CCC(F)(F)CC3C(=O)NCC#N)nnn2Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C25H25F2N5OS/c1-34-19-9-7-18(8-10-19)23-22(30-31-32(23)16-17-5-3-2-4-6-17)20-11-12-25(26,27)15-21(20)24(33)29-14-13-28/h2-10,20-21H,11-12,14-16H2,1H3,(H,29,33)

Standard InChI Key:  VSXIBNPUZDZFBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA245579

   2-[1-benzyl-5-(4-methylsulfanylphenyl)triazol-4-yl]-N-(cyanomethyl)-5,5-difluorocyclohexane-1-carboxamide

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: 481.57

Molecular Weight (Monoisotopic): 481.1748

AlogP: 4.87

#Rotatable Bonds: 7

Polar Surface Area: 83.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.90

CX Basic pKa: 0.11

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.17

References

1. Robichaud J, Bayly CI, Black WC, Desmarais S, Léger S, Massé F, McKay DJ, Oballa RM, Pâquet J, Percival MD, Truchon JF, Wesolowski G, Crane SN..  (2007)  Beta-substituted cyclohexanecarboxamide cathepsin K inhibitors: modification of the 1,2-disubstituted aromatic core.,  17  (11): [PMID:17408953] [10.1016/j.bmcl.2007.03.028]

Source

Source(1):

• Scientific Literature