ID: ALA4777679

Max Phase: Preclinical

Molecular Formula: C24H30ClN5O6S2

Molecular Weight: 584.12

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H30ClN5O6S2/c1-16(2)38(34,35)22-7-5-4-6-20(22)28-23-18(25)15-27-24(30-23)29-19-9-8-17(14-21(19)36-3)37(32,33)13-11-26-10-12-31/h4-9,14-16,26,31H,10-13H2,1-3H3,(H2,27,28,29,30)

Standard InChI Key:  YEAKQMVQIQNJPY-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: 584.12

Molecular Weight (Monoisotopic): 583.1326

AlogP: 3.16

#Rotatable Bonds: 13

Polar Surface Area: 159.61

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 7.81

CX LogP: 2.51

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -1.50

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