ID: ALA5206944

Max Phase: Preclinical

Molecular Formula: C22H24ClN9O3S

Molecular Weight: 530.01

Representations

Canonical SMILES:  CN(C)CC(=O)Nc1n[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12

Standard InChI:  InChI=1S/C22H24ClN9O3S/c1-32(2)12-19(33)27-20-14-9-8-13(10-18(14)29-30-20)25-22-24-11-15(23)21(28-22)26-16-6-4-5-7-17(16)31-36(3,34)35/h4-11,31H,12H2,1-3H3,(H2,24,25,26,28)(H2,27,29,30,33)

Standard InChI Key:  MGXOFFOWNSNEFE-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: 530.01

Molecular Weight (Monoisotopic): 529.1411

AlogP: 3.37

#Rotatable Bonds: 9

Polar Surface Area: 157.03

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.65

CX Basic pKa: 6.98

CX LogP: 2.23

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.83

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