2-((4-((5-chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)sulfonyl)-1-(4-methylpiperazin-1-yl)ethan-1-one

ID: ALA4754109

PubChem CID: 162654774

Max Phase: Preclinical

Molecular Formula: C27H33ClN6O6S2

Molecular Weight: 637.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(S(=O)(=O)CC(=O)N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C27H33ClN6O6S2/c1-18(2)42(38,39)24-8-6-5-7-22(24)30-26-20(28)16-29-27(32-26)31-21-10-9-19(15-23(21)40-4)41(36,37)17-25(35)34-13-11-33(3)12-14-34/h5-10,15-16,18H,11-14,17H2,1-4H3,(H2,29,30,31,32)

Standard InChI Key:  UOIPIFGVZNDCCW-UHFFFAOYSA-N

Molfile:  

 
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  7 35  1  0
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 40 41  1  0
 40 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4754109

   ---

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

Calculated Properties

Molecular Weight: 637.18

Molecular Weight (Monoisotopic): 636.1592

AlogP: 3.36

#Rotatable Bonds: 10

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: 5.03

CX LogP: 2.83

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.34

Np Likeness Score: -1.74

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