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

ID: ALA5183302

Chembl Id: CHEMBL5183302

PubChem CID: 168282105

Max Phase: Preclinical

Molecular Formula: C21H19BrN8O2S

Molecular Weight: 527.41

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H19BrN8O2S/c1-11(31)24-21-27-16-7-6-15(26-20(16)33-21)18-10-30(29-28-18)14-8-17(23-9-14)19(32)25-13-4-2-12(22)3-5-13/h2-7,10,14,17,23H,8-9H2,1H3,(H,25,32)(H,24,27,31)/t14-,17-/m0/s1

Standard InChI Key:  JJFYUQKAJYRNHL-YOEHRIQHSA-N

Alternative Forms

1. Parent:

   

   ALA5183302

   ---

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: 527.41

Molecular Weight (Monoisotopic): 526.0535

AlogP: 3.21

#Rotatable Bonds: 5

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: 7.95

CX Basic pKa: 9.06

CX LogP: 2.03

CX LogD: 1.52

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.84

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