1-[4-[[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one

Inhibitor information

CovInDB Inhibitor
CI007980
Name
1-[4-[[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
Molecular Formula
C25H28N6O3
Molecular Weight
460.2222888 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1-[4-[[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
InChI
InChI=1S/C25H28N6O3/c1-2-21(32)30-10-8-17(9-11-30)12-26-23-22-20(13-27-24(22)29-16-28-23)25(33)31-14-19(15-31)34-18-6-4-3-5-7-18/h2-7,13,16-17,19H,1,8-12,14-15H2,(H2,26,27,28,29)
InChI Key
KJUCBFRDYQROMU-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

460.2222888 g/mol

Computed by RDKit

logP

2.67

Computed by ALOGPS

logS

-3.83

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

103.45 Å2

Computed by RDKit



3D Structure



targets

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

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC2683028

Similarity Score: 0.55



Similar Natural compounds

No similar natural compounds found for this inhibitor.