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

ID: ALA5187868

Chembl Id: CHEMBL5187868

PubChem CID: 168283538

Max Phase: Preclinical

Molecular Formula: C25H22ClF3N8O2

Molecular Weight: 558.95

Names and Identifiers

Canonical SMILES:  O=C(Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)ccc12)C1CC1

Standard InChI:  InChI=1S/C25H22ClF3N8O2/c26-18-6-4-14(8-17(18)25(27,28)29)31-24(39)20-9-15(10-30-20)37-11-21(34-36-37)13-3-5-16-19(7-13)33-35-22(16)32-23(38)12-1-2-12/h3-8,11-12,15,20,30H,1-2,9-10H2,(H,31,39)(H2,32,33,35,38)/t15-,20-/m0/s1

Standard InChI Key:  LDGJWNZFGYFENB-YWZLYKJASA-N

Alternative Forms

1. Parent:

   

   ALA5187868

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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: 558.95

Molecular Weight (Monoisotopic): 558.1506

AlogP: 4.38

#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: 9.07

CX LogP: 4.18

CX LogD: 2.50

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.78

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