ID: ALA4749853

Max Phase: Preclinical

Molecular Formula: C26H30ClN5O6S3

Molecular Weight: 640.21

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(S(=O)(=O)CC(=O)N2CCSCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C26H30ClN5O6S3/c1-17(2)41(36,37)23-7-5-4-6-21(23)29-25-19(27)15-28-26(31-25)30-20-9-8-18(14-22(20)38-3)40(34,35)16-24(33)32-10-12-39-13-11-32/h4-9,14-15,17H,10-13,16H2,1-3H3,(H2,28,29,30,31)

Standard InChI Key:  HYHRFVIHUHZQNZ-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: 640.21

Molecular Weight (Monoisotopic): 639.1047

AlogP: 4.16

#Rotatable Bonds: 10

Polar Surface Area: 147.66

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.21

CX Basic pKa: 1.75

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.89

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