ID: ALA4748023

Max Phase: Preclinical

Molecular Formula: C28H30ClN7O5S

Molecular Weight: 612.11

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(-n2cccc2C(=O)N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1

Standard InChI:  InChI=1S/C28H30ClN7O5S/c1-41-25-16-18(36-13-5-8-24(36)27(38)35-14-11-19(37)12-15-35)9-10-23(25)32-28-30-17-20(29)26(33-28)31-21-6-3-4-7-22(21)34-42(2,39)40/h3-10,13,16-17,19,34,37H,11-12,14-15H2,1-2H3,(H2,30,31,32,33)

Standard InChI Key:  XUNDLPUUDDJDQX-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: 612.11

Molecular Weight (Monoisotopic): 611.1718

AlogP: 4.38

#Rotatable Bonds: 9

Polar Surface Area: 150.71

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.67

CX Basic pKa: 3.46

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -1.54

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