ID: ALA5192545

Max Phase: Preclinical

Molecular Formula: C24H27ClN8O3S

Molecular Weight: 543.05

Representations

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

Standard InChI:  InChI=1S/C24H27ClN8O3S/c1-14(2)37(35,36)20-8-6-5-7-18(20)28-23-17(25)12-26-24(30-23)27-15-9-10-16-19(11-15)31-32-22(16)29-21(34)13-33(3)4/h5-12,14H,13H2,1-4H3,(H2,26,27,28,30)(H2,29,31,32,34)

Standard InChI Key:  FFMOPKLRQAOMEL-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: 543.05

Molecular Weight (Monoisotopic): 542.1615

AlogP: 4.18

#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: 10.88

CX Basic pKa: 6.98

CX LogP: 3.77

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.86

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