ID: ALA4764408

Max Phase: Preclinical

Molecular Formula: C27H35ClN6O5S2

Molecular Weight: 623.20

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(S(=O)(=O)CCN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C27H35ClN6O5S2/c1-19(2)41(37,38)25-8-6-5-7-23(25)30-26-21(28)18-29-27(32-26)31-22-10-9-20(17-24(22)39-4)40(35,36)16-15-34-13-11-33(3)12-14-34/h5-10,17-19H,11-16H2,1-4H3,(H2,29,30,31,32)

Standard InChI Key:  BKGPSWIOAUBMLQ-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: 623.20

Molecular Weight (Monoisotopic): 622.1799

AlogP: 3.83

#Rotatable Bonds: 11

Polar Surface Area: 133.83

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 5.83

CX LogP: 3.43

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -1.76

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