ID: ALA4783663

Max Phase: Preclinical

Molecular Formula: C29H30ClN7O3

Molecular Weight: 560.06

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc(-n3cccc3C(=O)N3CCCCC3)cc2OC)ncc1Cl

Standard InChI:  InChI=1S/C29H30ClN7O3/c1-31-27(38)20-9-4-5-10-22(20)33-26-21(30)18-32-29(35-26)34-23-13-12-19(17-25(23)40-2)37-16-8-11-24(37)28(39)36-14-6-3-7-15-36/h4-5,8-13,16-18H,3,6-7,14-15H2,1-2H3,(H,31,38)(H2,32,33,34,35)

Standard InChI Key:  HZXQVWMAWPWXOH-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: 560.06

Molecular Weight (Monoisotopic): 559.2099

AlogP: 5.40

#Rotatable Bonds: 8

Polar Surface Area: 113.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.84

CX Basic pKa: 2.46

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -1.69

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