ID: ALA4760405

Max Phase: Preclinical

Molecular Formula: C26H32ClN5O5S3

Molecular Weight: 626.23

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(S(=O)(=O)CCN2CCSCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C26H32ClN5O5S3/c1-18(2)40(35,36)24-7-5-4-6-22(24)29-25-20(27)17-28-26(31-25)30-21-9-8-19(16-23(21)37-3)39(33,34)15-12-32-10-13-38-14-11-32/h4-9,16-18H,10-15H2,1-3H3,(H2,28,29,30,31)

Standard InChI Key:  DHRCDMLELKYZAC-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: 626.23

Molecular Weight (Monoisotopic): 625.1254

AlogP: 4.63

#Rotatable Bonds: 11

Polar Surface Area: 130.59

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.14

CX Basic pKa: 5.66

CX LogP: 3.94

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -1.90

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