ID: ALA4743757

Max Phase: Preclinical

Molecular Formula: C24H27ClN4O7S2

Molecular Weight: 583.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)CS(=O)(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)c1

Standard InChI:  InChI=1S/C24H27ClN4O7S2/c1-5-36-22(30)14-37(31,32)16-10-11-18(20(12-16)35-4)28-24-26-13-17(25)23(29-24)27-19-8-6-7-9-21(19)38(33,34)15(2)3/h6-13,15H,5,14H2,1-4H3,(H2,26,27,28,29)

Standard InChI Key:  MUTFIMYCMYDHBB-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: 583.09

Molecular Weight (Monoisotopic): 582.1010

AlogP: 4.14

#Rotatable Bonds: 11

Polar Surface Area: 153.65

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.10

CX Basic pKa: 1.75

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.60

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