ID: ALA4763636

Max Phase: Preclinical

Molecular Formula: C25H32ClN5O6S2

Molecular Weight: 598.15

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H32ClN5O6S2/c1-17(2)39(35,36)23-8-6-5-7-21(23)28-24-19(26)16-27-25(30-24)29-20-10-9-18(15-22(20)37-4)38(33,34)14-12-31(3)11-13-32/h5-10,15-17,32H,11-14H2,1-4H3,(H2,27,28,29,30)

Standard InChI Key:  NZMDLMSVQCYWSE-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: 598.15

Molecular Weight (Monoisotopic): 597.1483

AlogP: 3.51

#Rotatable Bonds: 13

Polar Surface Area: 150.82

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 6.13

CX LogP: 2.89

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.66

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