(2S,4S)-N-(4-bromophenyl)-4-(4-(3-(cyclopropanecarboxamido)-1H-indazol-6-yl)-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

ID: ALA5187489

Chembl Id: CHEMBL5187489

PubChem CID: 168283131

Max Phase: Preclinical

Molecular Formula: C24H23BrN8O2

Molecular Weight: 535.41

Names and Identifiers

Canonical SMILES:  O=C(Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)ccc12)C1CC1

Standard InChI:  InChI=1S/C24H23BrN8O2/c25-15-4-6-16(7-5-15)27-24(35)20-10-17(11-26-20)33-12-21(30-32-33)14-3-8-18-19(9-14)29-31-22(18)28-23(34)13-1-2-13/h3-9,12-13,17,20,26H,1-2,10-11H2,(H,27,35)(H2,28,29,31,34)/t17-,20-/m0/s1

Standard InChI Key:  GUEFRZZGCQAGLR-PXNSSMCTSA-N

Alternative Forms

1. Parent:

   

   ALA5187489

   ---

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: 535.41

Molecular Weight (Monoisotopic): 534.1127

AlogP: 3.47

#Rotatable Bonds: 6

Polar Surface Area: 129.62

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.05

CX Basic pKa: 9.09

CX LogP: 3.47

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.61

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