tert-butyl (2S,4S)-4-(4-(2-aminothiazolo[5,4-b]pyridin-5-yl)-1H-1,2,3-triazol-1-yl)-2-((2,4-dichlorophenyl)carbamoyl)pyrrolidine-1-carboxylate

ID: ALA5181452

Chembl Id: CHEMBL5181452

PubChem CID: 168275164

Max Phase: Preclinical

Molecular Formula: C24H24Cl2N8O3S

Molecular Weight: 575.48

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C24H24Cl2N8O3S/c1-24(2,3)37-23(36)33-10-13(9-19(33)20(35)28-15-5-4-12(25)8-14(15)26)34-11-18(31-32-34)16-6-7-17-21(29-16)38-22(27)30-17/h4-8,11,13,19H,9-10H2,1-3H3,(H2,27,30)(H,28,35)/t13-,19-/m0/s1

Standard InChI Key:  DDRLQMSTWJRCMI-DJJJIMSYSA-N

Alternative Forms

1. Parent:

   

   ALA5181452

   ---

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: 575.48

Molecular Weight (Monoisotopic): 574.1069

AlogP: 5.03

#Rotatable Bonds: 4

Polar Surface Area: 141.15

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.08

CX Basic pKa: 0.21

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.88

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