ID: ALA5202228

Max Phase: Preclinical

Molecular Formula: C25H26ClN9O2S

Molecular Weight: 552.06

Representations

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCSCC4)n[nH]c3c2)ncc1Cl

Standard InChI:  InChI=1S/C25H26ClN9O2S/c1-27-24(37)17-4-2-3-5-19(17)30-23-18(26)13-28-25(32-23)29-15-6-7-16-20(12-15)33-34-22(16)31-21(36)14-35-8-10-38-11-9-35/h2-7,12-13H,8-11,14H2,1H3,(H,27,37)(H2,28,29,30,32)(H2,31,33,34,36)

Standard InChI Key:  PJNAZRMYDXSRMR-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: 552.06

Molecular Weight (Monoisotopic): 551.1619

AlogP: 3.84

#Rotatable Bonds: 8

Polar Surface Area: 139.96

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.97

CX Basic pKa: 6.19

CX LogP: 4.59

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -2.09

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