ID: ALA4746191

Max Phase: Preclinical

Molecular Formula: C24H21ClN6O4

Molecular Weight: 492.92

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H21ClN6O4/c1-26-22(32)15-6-3-4-7-17(15)28-21-16(25)13-27-24(30-21)29-18-10-9-14(12-20(18)35-2)31-11-5-8-19(31)23(33)34/h3-13H,1-2H3,(H,26,32)(H,33,34)(H2,27,28,29,30)

Standard InChI Key:  DLZGEGSYRPQITN-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: 492.92

Molecular Weight (Monoisotopic): 492.1313

AlogP: 4.47

#Rotatable Bonds: 8

Polar Surface Area: 130.40

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.80

CX Basic pKa: 2.20

CX LogP: 5.20

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.56

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