N-((S)-1-(1-((S)-1-cyanopentyl)-1H-1,2,3-triazol-4-yl)-1-(4-methylcyclohexyl)ethyl)thiophene-3-carboxamide

ID: ALA3085035

Chembl Id: CHEMBL3085035

Max Phase: Preclinical

Molecular Formula: C22H31N5OS

Molecular Weight: 413.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1

Standard InChI:  InChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16?,18?,19-,22-/m0/s1

Standard InChI Key:  GEOZVEILQGZHSF-NGQJTDNESA-N

Alternative Forms

1. Parent:

   

   ALA3085035

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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: 413.59

Molecular Weight (Monoisotopic): 413.2249

AlogP: 5.07

#Rotatable Bonds: 8

Polar Surface Area: 83.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.99

CX Basic pKa: ┄

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.32

References

1. Patterson AW, Wood WJ, Hornsby M, Lesley S, Spraggon G, Ellman JA..  (2006)  Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.,  49  (21): [PMID:17034136] [10.1021/jm060701s]

Source

Source(1):

• Scientific Literature