ID: ALA4745728

Max Phase: Preclinical

Molecular Formula: C29H31ClN8O3

Molecular Weight: 575.07

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc(-n3cccc3C(=O)N3CCN(C)CC3)cc2OC)ncc1Cl

Standard InChI:  InChI=1S/C29H31ClN8O3/c1-31-27(39)20-7-4-5-8-22(20)33-26-21(30)18-32-29(35-26)34-23-11-10-19(17-25(23)41-3)38-12-6-9-24(38)28(40)37-15-13-36(2)14-16-37/h4-12,17-18H,13-16H2,1-3H3,(H,31,39)(H2,32,33,34,35)

Standard InChI Key:  KFJYUPWARVZGQS-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: 575.07

Molecular Weight (Monoisotopic): 574.2208

AlogP: 4.16

#Rotatable Bonds: 8

Polar Surface Area: 116.65

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.84

CX Basic pKa: 6.81

CX LogP: 5.05

CX LogD: 4.95

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -1.72

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