ID: ALA4759964

Max Phase: Preclinical

Molecular Formula: C28H33ClN6O4S2

Molecular Weight: 617.20

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(NC(=O)/C=C/CN2CCSCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C28H33ClN6O4S2/c1-19(2)41(37,38)25-8-5-4-7-23(25)32-27-21(29)18-30-28(34-27)33-22-11-10-20(17-24(22)39-3)31-26(36)9-6-12-35-13-15-40-16-14-35/h4-11,17-19H,12-16H2,1-3H3,(H,31,36)(H2,30,32,33,34)/b9-6+

Standard InChI Key:  LNJQXQBFIOAMHE-RMKNXTFCSA-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: 617.20

Molecular Weight (Monoisotopic): 616.1693

AlogP: 5.35

#Rotatable Bonds: 11

Polar Surface Area: 125.55

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.55

CX Basic pKa: 7.59

CX LogP: 4.74

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.70

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