ID: ALA4795615

Max Phase: Preclinical

Molecular Formula: C28H34ClN5O6S2

Molecular Weight: 636.20

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(S(=O)(=O)CC(=O)N2CCC(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C28H34ClN5O6S2/c1-18(2)42(38,39)25-8-6-5-7-23(25)31-27-21(29)16-30-28(33-27)32-22-10-9-20(15-24(22)40-4)41(36,37)17-26(35)34-13-11-19(3)12-14-34/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H2,30,31,32,33)

Standard InChI Key:  RZUALUUSIYUGSY-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: 636.20

Molecular Weight (Monoisotopic): 635.1639

AlogP: 4.84

#Rotatable Bonds: 10

Polar Surface Area: 147.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.21

CX Basic pKa: 1.75

CX LogP: 4.12

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.32

Np Likeness Score: -1.71

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