ID: ALA5199214

Max Phase: Preclinical

Molecular Formula: C28H34ClN9O3S

Molecular Weight: 612.16

Representations

Canonical SMILES:  CCN1CCN(CC(=O)Nc2n[nH]c3cc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)ccc23)CC1

Standard InChI:  InChI=1S/C28H34ClN9O3S/c1-4-37-11-13-38(14-12-37)17-25(39)33-26-20-10-9-19(15-23(20)35-36-26)31-28-30-16-21(29)27(34-28)32-22-7-5-6-8-24(22)42(40,41)18(2)3/h5-10,15-16,18H,4,11-14,17H2,1-3H3,(H2,30,31,32,34)(H2,33,35,36,39)

Standard InChI Key:  FMRSVDDWXBXSTE-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: 612.16

Molecular Weight (Monoisotopic): 611.2194

AlogP: 4.25

#Rotatable Bonds: 10

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: 7.46

CX LogP: 3.98

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -1.95

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