ID: ALA4758928

Max Phase: Preclinical

Molecular Formula: C25H23ClN6O4

Molecular Weight: 506.95

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H23ClN6O4/c1-27-23(33)16-7-4-5-8-18(16)29-22-17(26)14-28-25(31-22)30-19-11-10-15(13-21(19)35-2)32-12-6-9-20(32)24(34)36-3/h4-14H,1-3H3,(H,27,33)(H2,28,29,30,31)

Standard InChI Key:  JTYMZSVMSFEYKO-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: 506.95

Molecular Weight (Monoisotopic): 506.1469

AlogP: 4.56

#Rotatable Bonds: 8

Polar Surface Area: 119.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.84

CX Basic pKa: 2.45

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

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