ID: ALA5206580

Max Phase: Preclinical

Molecular Formula: C27H31ClN8O4S

Molecular Weight: 599.12

Representations

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

Standard InChI:  InChI=1S/C27H31ClN8O4S/c1-16(2)41(39,40)23-6-4-3-5-21(23)31-26-20(28)14-29-27(33-26)30-17-7-8-19-22(13-17)34-35-25(19)32-24(38)15-36-11-9-18(37)10-12-36/h3-8,13-14,16,18,37H,9-12,15H2,1-2H3,(H2,29,30,31,33)(H2,32,34,35,38)

Standard InChI Key:  IGVKHVMDFHLZAA-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: 599.12

Molecular Weight (Monoisotopic): 598.1878

AlogP: 4.07

#Rotatable Bonds: 9

Polar Surface Area: 165.23

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.87

CX Basic pKa: 6.64

CX LogP: 3.09

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -1.76

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