ID: ALA4757842

Max Phase: Preclinical

Molecular Formula: C28H28ClN7O3S

Molecular Weight: 578.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc(-n3cccc3C(=O)N3CCSCC3)cc2OC)ncc1Cl

Standard InChI:  InChI=1S/C28H28ClN7O3S/c1-30-26(37)19-6-3-4-7-21(19)32-25-20(29)17-31-28(34-25)33-22-10-9-18(16-24(22)39-2)36-11-5-8-23(36)27(38)35-12-14-40-15-13-35/h3-11,16-17H,12-15H2,1-2H3,(H,30,37)(H2,31,32,33,34)

Standard InChI Key:  JITBIYBHIUELKB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 578.10

Molecular Weight (Monoisotopic): 577.1663

AlogP: 4.97

#Rotatable Bonds: 8

Polar Surface Area: 113.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.84

CX Basic pKa: 2.46

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.87

References

1. Cao M,Chen Y,Zhao T,Wei S,Guo M,Zhai X.  (2020)  Pyrroformyl-containing 2,4-diaminopyrimidine derivatives as a new optimization strategy of ALK inhibitors combating mutations.,  28  (20.0): [PMID:33069079] [10.1016/j.bmc.2020.115715]

Source

Source(1):

• Scientific Literature