ID: ALA4787426

Max Phase: Preclinical

Molecular Formula: C29H36ClN7O4S

Molecular Weight: 614.17

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(NC(=O)/C=C/CN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C29H36ClN7O4S/c1-20(2)42(39,40)26-9-6-5-8-24(26)33-28-22(30)19-31-29(35-28)34-23-12-11-21(18-25(23)41-4)32-27(38)10-7-13-37-16-14-36(3)15-17-37/h5-12,18-20H,13-17H2,1-4H3,(H,32,38)(H2,31,33,34,35)/b10-7+

Standard InChI Key:  JFJBQYDTDVUFOI-JXMROGBWSA-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: 614.17

Molecular Weight (Monoisotopic): 613.2238

AlogP: 4.55

#Rotatable Bonds: 11

Polar Surface Area: 128.79

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.55

CX Basic pKa: 7.98

CX LogP: 4.22

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -1.57

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