ID: ALA5196326

Max Phase: Preclinical

Molecular Formula: C27H32ClN9O3S

Molecular Weight: 598.13

Representations

Canonical SMILES:  CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCN(C)CC4)n[nH]c3c2)ncc1Cl

Standard InChI:  InChI=1S/C27H32ClN9O3S/c1-17(2)41(39,40)23-7-5-4-6-21(23)31-26-20(28)15-29-27(33-26)30-18-8-9-19-22(14-18)34-35-25(19)32-24(38)16-37-12-10-36(3)11-13-37/h4-9,14-15,17H,10-13,16H2,1-3H3,(H2,29,30,31,33)(H2,32,34,35,38)

Standard InChI Key:  HDOOGYWCPPUGPW-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: 598.13

Molecular Weight (Monoisotopic): 597.2037

AlogP: 3.86

#Rotatable Bonds: 9

Polar Surface Area: 148.24

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.87

CX Basic pKa: 7.19

CX LogP: 3.62

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -1.96

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