(S)-1-cyano-N-(5-(4-ethynylphenyl)thiazol-2-yl)pyrrolidine-3-carboxamide

ID: ALA5192316

Chembl Id: CHEMBL5192316

PubChem CID: 118981108

Max Phase: Preclinical

Molecular Formula: C17H14N4OS

Molecular Weight: 322.39

Names and Identifiers

Canonical SMILES:  C#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1

Standard InChI:  InChI=1S/C17H14N4OS/c1-2-12-3-5-13(6-4-12)15-9-19-17(23-15)20-16(22)14-7-8-21(10-14)11-18/h1,3-6,9,14H,7-8,10H2,(H,19,20,22)/t14-/m0/s1

Standard InChI Key:  ICEKJWVSDFOADH-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA5192316

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 322.39

Molecular Weight (Monoisotopic): 322.0888

AlogP: 2.53

#Rotatable Bonds: 3

Polar Surface Area: 69.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.96

CX Basic pKa: ┄

CX LogP: 2.53

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -1.82

References

1. Panyain N, Godinat A, Thawani AR, Lachiondo-Ortega S, Mason K, Elkhalifa S, Smith LM, Harrigan JA, Tate EW..  (2021)  Activity-based protein profiling reveals deubiquitinase and aldehyde dehydrogenase targets of a cyanopyrrolidine probe.,  12  (11.0): [PMID:34820624] [10.1039/D1MD00218J]

Source

Source(1):

• Scientific Literature