(2S,4S)-4-(4-(2-aminothiazolo[5,4-b]pyridin-5-yl)-1H-1,2,3-triazol-1-yl)-N-(4-bromophenyl)pyrrolidine-2-carboxamide

ID: ALA5188615

Chembl Id: CHEMBL5188615

PubChem CID: 168281134

Max Phase: Preclinical

Molecular Formula: C19H17BrN8OS

Molecular Weight: 485.37

Names and Identifiers

Canonical SMILES:  Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)nc2s1

Standard InChI:  InChI=1S/C19H17BrN8OS/c20-10-1-3-11(4-2-10)23-17(29)15-7-12(8-22-15)28-9-16(26-27-28)13-5-6-14-18(24-13)30-19(21)25-14/h1-6,9,12,15,22H,7-8H2,(H2,21,25)(H,23,29)/t12-,15-/m0/s1

Standard InChI Key:  ZFTWKPRQHPMJAA-WFASDCNBSA-N

Alternative Forms

1. Parent:

   

   ALA5188615

   ---

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: 485.37

Molecular Weight (Monoisotopic): 484.0429

AlogP: 2.84

#Rotatable Bonds: 4

Polar Surface Area: 123.64

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.31

CX Basic pKa: 9.06

CX LogP: 3.06

CX LogD: 1.40

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.74

References

1. Pan X, Liu N, Liu Y, Zhang Q, Wang K, Liu X, Zhang J..  (2022)  Design, synthesis, and biological evaluation of trizole-based heteroaromatic derivatives as Bcr-Abl kinase inhibitors.,  238  [PMID:35561654] [10.1016/j.ejmech.2022.114425]

Source

Source(1):

• Scientific Literature