ID: ALA4797574

Max Phase: Preclinical

Molecular Formula: C26H26ClN7O5S

Molecular Weight: 584.06

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(-n2cccc2C(=O)N2CC(O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1

Standard InChI:  InChI=1S/C26H26ClN7O5S/c1-39-23-12-16(34-11-5-8-22(34)25(36)33-14-17(35)15-33)9-10-21(23)30-26-28-13-18(27)24(31-26)29-19-6-3-4-7-20(19)32-40(2,37)38/h3-13,17,32,35H,14-15H2,1-2H3,(H2,28,29,30,31)

Standard InChI Key:  LVCXYZXORCLFIZ-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: 584.06

Molecular Weight (Monoisotopic): 583.1405

AlogP: 3.60

#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: 2.40

CX LogD: 2.40

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.58

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