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

ID: ALA4750810

PubChem CID: 162652177

Max Phase: Preclinical

Molecular Formula: C28H37ClN6O5S2

Molecular Weight: 637.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(CCS(=O)(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)CC1

Standard InChI:  InChI=1S/C28H37ClN6O5S2/c1-5-34-12-14-35(15-13-34)16-17-41(36,37)21-10-11-23(25(18-21)40-4)32-28-30-19-22(29)27(33-28)31-24-8-6-7-9-26(24)42(38,39)20(2)3/h6-11,18-20H,5,12-17H2,1-4H3,(H2,30,31,32,33)

Standard InChI Key:  GPAQVHTXRUBATF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4750810

   ---

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: 637.23

Molecular Weight (Monoisotopic): 636.1955

AlogP: 4.22

#Rotatable Bonds: 12

Polar Surface Area: 133.83

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 6.05

CX LogP: 3.78

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -1.76

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