ID: ALA5204689

Max Phase: Preclinical

Molecular Formula: C25H26ClN9O2

Molecular Weight: 520.00

Representations

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl

Standard InChI:  InChI=1S/C25H26ClN9O2/c1-27-24(37)17-6-2-3-7-19(17)30-23-18(26)13-28-25(32-23)29-15-8-9-16-20(12-15)33-34-22(16)31-21(36)14-35-10-4-5-11-35/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,27,37)(H2,28,29,30,32)(H2,31,33,34,36)

Standard InChI Key:  PWWAHLKXBBYGEW-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: 520.00

Molecular Weight (Monoisotopic): 519.1898

AlogP: 3.89

#Rotatable Bonds: 8

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: 7.27

CX LogP: 4.63

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.97

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