ID: ALA5207040

Max Phase: Preclinical

Molecular Formula: C22H20Cl2N8O2

Molecular Weight: 499.36

Representations

Canonical SMILES:  CC(=O)Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)ccc12

Standard InChI:  InChI=1S/C22H20Cl2N8O2/c1-11(33)26-21-15-4-2-12(6-18(15)28-30-21)20-10-32(31-29-20)14-8-19(25-9-14)22(34)27-17-5-3-13(23)7-16(17)24/h2-7,10,14,19,25H,8-9H2,1H3,(H,27,34)(H2,26,28,30,33)/t14-,19-/m0/s1

Standard InChI Key:  YZMSPABNYFHEHD-LIRRHRJNSA-N

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

Properties

Molecular Weight: 499.36

Molecular Weight (Monoisotopic): 498.1086

AlogP: 3.63

#Rotatable Bonds: 5

Polar Surface Area: 129.62

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.09

CX Basic pKa: 9.04

CX LogP: 3.12

CX LogD: 1.48

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.69

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