N-(cyanomethyl)-5,5-difluoro-2-(4-(4-(fluoromethylthio)phenyl)pyridin-3-yl)cyclohexanecarboxamide

ID: ALA245759

Chembl Id: CHEMBL245759

PubChem CID: 44440441

Max Phase: Preclinical

Molecular Formula: C21H20F3N3OS

Molecular Weight: 419.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CCNC(=O)C1CC(F)(F)CCC1c1cnccc1-c1ccc(SCF)cc1

Standard InChI:  InChI=1S/C21H20F3N3OS/c22-13-29-15-3-1-14(2-4-15)16-6-9-26-12-19(16)17-5-7-21(23,24)11-18(17)20(28)27-10-8-25/h1-4,6,9,12,17-18H,5,7,10-11,13H2,(H,27,28)

Standard InChI Key:  GJOBCXRHMCXBRY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA245759

   N-(cyanomethyl)-5,5-difluoro-2-[4-[4-(fluoromethylsulfanyl)phenyl]pyridin-3-yl]cyclohexane-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: 419.47

Molecular Weight (Monoisotopic): 419.1279

AlogP: 4.93

#Rotatable Bonds: 6

Polar Surface Area: 65.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.88

CX Basic pKa: 4.92

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.45

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