ID: ALA5207288

Max Phase: Preclinical

Molecular Formula: C28H33ClN8O3S

Molecular Weight: 597.15

Representations

Canonical SMILES:  CC1CCN(CC(=O)Nc2n[nH]c3cc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)ccc23)CC1

Standard InChI:  InChI=1S/C28H33ClN8O3S/c1-17(2)41(39,40)24-7-5-4-6-22(24)32-27-21(29)15-30-28(34-27)31-19-8-9-20-23(14-19)35-36-26(20)33-25(38)16-37-12-10-18(3)11-13-37/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H2,30,31,32,34)(H2,33,35,36,38)

Standard InChI Key:  HJUHZKUWNGHGDA-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: 597.15

Molecular Weight (Monoisotopic): 596.2085

AlogP: 5.35

#Rotatable Bonds: 9

Polar Surface Area: 145.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.87

CX Basic pKa: 7.32

CX LogP: 4.91

CX LogD: 4.65

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -1.91

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