ID: ALA4749215

Max Phase: Preclinical

Molecular Formula: C28H35ClN6O6S2

Molecular Weight: 651.21

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN1CCN(C(=O)CS(=O)(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)CC1

Standard InChI:  InChI=1S/C28H35ClN6O6S2/c1-5-34-12-14-35(15-13-34)26(36)18-42(37,38)20-10-11-22(24(16-20)41-4)32-28-30-17-21(29)27(33-28)31-23-8-6-7-9-25(23)43(39,40)19(2)3/h6-11,16-17,19H,5,12-15,18H2,1-4H3,(H2,30,31,32,33)

Standard InChI Key:  MAKLQLGGXQPLRV-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: 651.21

Molecular Weight (Monoisotopic): 650.1748

AlogP: 3.75

#Rotatable Bonds: 11

Polar Surface Area: 150.90

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.20

CX Basic pKa: 5.28

CX LogP: 3.19

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.31

Np Likeness Score: -1.83

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