ID: ALA5208430

Max Phase: Preclinical

Molecular Formula: C27H30ClN9O2

Molecular Weight: 548.05

Representations

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCC(C)CC4)n[nH]c3c2)ncc1Cl

Standard InChI:  InChI=1S/C27H30ClN9O2/c1-16-9-11-37(12-10-16)15-23(38)33-24-18-8-7-17(13-22(18)35-36-24)31-27-30-14-20(28)25(34-27)32-21-6-4-3-5-19(21)26(39)29-2/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,29,39)(H2,30,31,32,34)(H2,33,35,36,38)

Standard InChI Key:  BYCFFJQXSGXBDH-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: 548.05

Molecular Weight (Monoisotopic): 547.2211

AlogP: 4.52

#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: 7.32

CX LogP: 5.37

CX LogD: 5.10

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -1.90

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