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

ID: ALA247587

Chembl Id: CHEMBL247587

PubChem CID: 44440443

Max Phase: Preclinical

Molecular Formula: C21H21F2N3OS

Molecular Weight: 401.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CSc1ccc(-c2cnccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1

Standard InChI:  InChI=1S/C21H21F2N3OS/c1-28-15-4-2-14(3-5-15)19-13-25-10-7-17(19)16-6-8-21(22,23)12-18(16)20(27)26-11-9-24/h2-5,7,10,13,16,18H,6,8,11-12H2,1H3,(H,26,27)

Standard InChI Key:  AJRNJDJUBJKIPH-UHFFFAOYSA-N

Associated Targets(Human)

CTSK Tchem Cathepsin K (3011 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

CTSK Cathepsin K (135 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Oryctolagus cuniculus (11301 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 401.48Molecular Weight (Monoisotopic): 401.1373AlogP: 4.63#Rotatable Bonds: 5
Polar Surface Area: 65.78Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.92CX Basic pKa: 4.67CX LogP: 2.81CX LogD: 2.81
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.59Np Likeness Score: -0.63

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