ID: ALA4742090

Max Phase: Preclinical

Molecular Formula: C27H30ClN7O4S

Molecular Weight: 584.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)C(=O)c1cccn1-c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)c(OC)c1

Standard InChI:  InChI=1S/C27H30ClN7O4S/c1-5-34(6-2)26(36)23-12-9-15-35(23)18-13-14-22(24(16-18)39-3)31-27-29-17-19(28)25(32-27)30-20-10-7-8-11-21(20)33-40(4,37)38/h7-17,33H,5-6H2,1-4H3,(H2,29,30,31,32)

Standard InChI Key:  UCSQFWCTSZPDOJ-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: 584.10

Molecular Weight (Monoisotopic): 583.1769

AlogP: 5.27

#Rotatable Bonds: 11

Polar Surface Area: 130.48

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.67

CX Basic pKa: 2.46

CX LogP: 3.92

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.77

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