ID: ALA4762170

Max Phase: Preclinical

Molecular Formula: C29H35ClN6O4S

Molecular Weight: 599.16

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(NC(=O)/C=C/CN2CCCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C29H35ClN6O4S/c1-20(2)41(38,39)26-11-6-5-10-24(26)33-28-22(30)19-31-29(35-28)34-23-14-13-21(18-25(23)40-3)32-27(37)12-9-17-36-15-7-4-8-16-36/h5-6,9-14,18-20H,4,7-8,15-17H2,1-3H3,(H,32,37)(H2,31,33,34,35)/b12-9+

Standard InChI Key:  ZZJYKNVGZNFZLJ-FMIVXFBMSA-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: 599.16

Molecular Weight (Monoisotopic): 598.2129

AlogP: 5.79

#Rotatable Bonds: 11

Polar Surface Area: 125.55

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.55

CX Basic pKa: 8.61

CX LogP: 5.23

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.55

References

1. Zhu M,Li W,Zhao T,Chen Y,Li T,Wei S,Guo M,Zhai X.  (2020)  Fragment-based modification of 2,4-diarylaminopyrimidine derivatives as ALK and ROS1 dual inhibitors to overcome secondary mutants.,  28  (20.0): [PMID:33069075] [10.1016/j.bmc.2020.115719]

Source

Source(1):

• Scientific Literature