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

ID: ALA5172285

Chembl Id: CHEMBL5172285

PubChem CID: 168270976

Max Phase: Preclinical

Molecular Formula: C19H16F2N8OS

Molecular Weight: 442.46

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H16F2N8OS/c20-11-2-1-9(5-12(11)21)24-17(30)15-6-10(7-23-15)29-8-16(27-28-29)13-3-4-14-18(25-13)31-19(22)26-14/h1-5,8,10,15,23H,6-7H2,(H2,22,26)(H,24,30)/t10-,15-/m0/s1

Standard InChI Key:  DDQYAVSQXTUITB-BONVTDFDSA-N

Alternative Forms

1. Parent:

   

   ALA5172285

   ---

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: 442.46

Molecular Weight (Monoisotopic): 442.1136

AlogP: 2.35

#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: 13.10

CX Basic pKa: 9.05

CX LogP: 2.58

CX LogD: 0.93

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -2.09

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