ID: ALA5208148

Max Phase: Preclinical

Molecular Formula: C26H29ClN8O3S

Molecular Weight: 569.09

Representations

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

Standard InChI:  InChI=1S/C26H29ClN8O3S/c1-16(2)39(37,38)22-8-4-3-7-20(22)30-25-19(27)14-28-26(32-25)29-17-9-10-18-21(13-17)33-34-24(18)31-23(36)15-35-11-5-6-12-35/h3-4,7-10,13-14,16H,5-6,11-12,15H2,1-2H3,(H2,28,29,30,32)(H2,31,33,34,36)

Standard InChI Key:  YTTYYCAUZAPRNY-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: 569.09

Molecular Weight (Monoisotopic): 568.1772

AlogP: 4.71

#Rotatable Bonds: 9

Polar Surface Area: 145.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.87

CX Basic pKa: 7.27

CX LogP: 4.18

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.98

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