(2S,4S)-N-(4-chloro-3-(trifluoromethyl)phenyl)-4-(4-(2-(cyclopropanecarboxamido)thiazolo[5,4-b]pyridin-5-yl)-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

ID: ALA5172580

Chembl Id: CHEMBL5172580

PubChem CID: 168271153

Max Phase: Preclinical

Molecular Formula: C24H20ClF3N8O2S

Molecular Weight: 576.99

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)nc2s1)C1CC1

Standard InChI:  InChI=1S/C24H20ClF3N8O2S/c25-15-4-3-12(7-14(15)24(26,27)28)30-21(38)18-8-13(9-29-18)36-10-19(34-35-36)16-5-6-17-22(31-16)39-23(32-17)33-20(37)11-1-2-11/h3-7,10-11,13,18,29H,1-2,8-9H2,(H,30,38)(H,32,33,37)/t13-,18-/m0/s1

Standard InChI Key:  TYVQJCSBHJOJCN-UGSOOPFHSA-N

Alternative Forms

1. Parent:

   

   ALA5172580

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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: 576.99

Molecular Weight (Monoisotopic): 576.1071

AlogP: 4.51

#Rotatable Bonds: 6

Polar Surface Area: 126.72

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.88

CX Basic pKa: 9.05

CX LogP: 3.38

CX LogD: 3.03

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -2.07

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