1-[3-[[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one

Inhibitor information

CovInDB Inhibitor
CI008341
Name
1-[3-[[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one
Molecular Formula
C22H22N6O3
Molecular Weight
418.1753386 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1-[3-[[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one
InChI
InChI=1S/C22H22N6O3/c1-4-19(29)27-10-15(11-27)12-28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-7-16(30-2)9-17(8-14)31-3/h4,7-9,13,15H,1,10-12H2,2-3H3,(H2,23,24,25)
InChI Key
NLNSWQPNSJQAHU-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)N1CC(Cn2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

418.1753386 g/mol

Computed by RDKit

logP

1.84

Computed by ALOGPS

logS

-4.05

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

108.39 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

selectivity

Target Activity Type Relation Value Unit Assay Reference

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC616513

Similarity Score: 0.68



Similar Natural compounds

No similar natural compounds found for this inhibitor.