5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-4-((2-(4-methylpiperidin-1-yl)ethyl)sulfonyl)phenyl)pyrimidine-2,4-diamine

ID: ALA4745004

PubChem CID: 162648695

Max Phase: Preclinical

Molecular Formula: C28H36ClN5O5S2

Molecular Weight: 622.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(S(=O)(=O)CCN2CCC(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C28H36ClN5O5S2/c1-19(2)41(37,38)26-8-6-5-7-24(26)31-27-22(29)18-30-28(33-27)32-23-10-9-21(17-25(23)39-4)40(35,36)16-15-34-13-11-20(3)12-14-34/h5-10,17-20H,11-16H2,1-4H3,(H2,30,31,32,33)

Standard InChI Key:  SJXULVRNCCVAIT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4745004

   ---

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: 622.21

Molecular Weight (Monoisotopic): 621.1846

AlogP: 5.31

#Rotatable Bonds: 11

Polar Surface Area: 130.59

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 6.76

CX LogP: 4.72

CX LogD: 4.63

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -1.72

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