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Compounds
ALA395698

N-(cyanomethyl)-5,5-difluoro-2-(1-methyl-4-(4-(methylthio)phenyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide

ID: ALA395698

Chembl Id: CHEMBL395698

PubChem CID: 44440454

Max Phase: Preclinical

Molecular Formula: C20H22F2N4OS

Molecular Weight: 404.49

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSc1ccc(-c2cn(C)nc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1

Standard InChI: InChI=1S/C20H22F2N4OS/c1-26-12-17(13-3-5-14(28-2)6-4-13)18(25-26)15-7-8-20(21,22)11-16(15)19(27)24-10-9-23/h3-6,12,15-16H,7-8,10-11H2,1-2H3,(H,24,27)

Standard InChI Key: HKMXKYIDIHEDMF-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA395698
N-(cyanomethyl)-5,5-difluoro-2-[1-methyl-4-(4-methylsulfanylphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide

Associated Targets(Human)

CTSK Tchem Cathepsin K (3011 Activities)

Discover Target: CTSK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

CTSK Cathepsin K (135 Activities)

Discover Target: CTSK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Oryctolagus cuniculus (11301 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 404.49	Molecular Weight (Monoisotopic): 404.1482	AlogP: 3.97	#Rotatable Bonds: 5
Polar Surface Area: 70.71	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.96	CX Basic pKa: 1.47	CX LogP: 2.58	CX LogD: 2.58
Aromatic Rings: 2	Heavy Atoms: 28	QED Weighted: 0.60	Np Likeness Score: -1.00

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