ID: ALA5208102

Max Phase: Preclinical

Molecular Formula: C24H24ClN9O2

Molecular Weight: 505.97

Representations

Canonical SMILES:  C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl

Standard InChI:  InChI=1S/C24H24ClN9O2/c1-4-20(35)28-17-7-5-6-8-18(17)29-23-16(25)12-26-24(31-23)27-14-9-10-15-19(11-14)32-33-22(15)30-21(36)13-34(2)3/h4-12H,1,13H2,2-3H3,(H,28,35)(H2,26,27,29,31)(H2,30,32,33,36)

Standard InChI Key:  YGJSDMDXJVLUQE-UHFFFAOYSA-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: 505.97

Molecular Weight (Monoisotopic): 505.1741

AlogP: 4.12

#Rotatable Bonds: 9

Polar Surface Area: 139.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.97

CX Basic pKa: 6.98

CX LogP: 3.85

CX LogD: 3.71

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -1.51

References

1. Yang J, Ma D, Liu S, Tan Z, Guo M, Cao Z, Zhang J, Zhai X..  (2022)  Design, synthesis and antitumor evaluation of ATP dual-mimic 2,4-diarylaminopyrimidine and aminoindazole conjugates as potent anaplastic lymphoma kinase inhibitors.,  241  [PMID:35939995] [10.1016/j.ejmech.2022.114626]

Source

Source(1):

• Scientific Literature