4-amino-N-(3,5-dimethoxyphenyl)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

Inhibitor information

CovInDB Inhibitor
CI008336
Name
4-amino-N-(3,5-dimethoxyphenyl)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
Molecular Formula
C21H23N7O4
Molecular Weight
437.1811522 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
4-amino-N-(3,5-dimethoxyphenyl)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
InChI
InChI=1S/C21H23N7O4/c1-4-16(29)27-6-5-13(10-27)28-20-17(19(22)23-11-24-20)18(26-28)21(30)25-12-7-14(31-2)9-15(8-12)32-3/h4,7-9,11,13H,1,5-6,10H2,2-3H3,(H,25,30)(H2,22,23,24)/t13-/m0/s1
InChI Key
HZLLOAHTNOGYBJ-ZDUSSCGKSA-N
Canonical SMILES
C=CC(=O)N1CC[C@H](n2nc(C(=O)Nc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

437.1811522 g/mol

Computed by RDKit

logP

0.81

Computed by ALOGPS

logS

-3.16

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

137.49 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


Similar compounds in Virtual Screening library

  Download

ZC616513

Similarity Score: 0.68

ZC1309886

Similarity Score: 0.55



Similar Natural compounds

No similar natural compounds found for this inhibitor.