4-[(1-Benzylpiperidin-4-yl)amino]naphthalene-1,2-dione

Inhibitor information

CovInDB Inhibitor
CI001818
Name
4-[(1-Benzylpiperidin-4-yl)amino]naphthalene-1,2-dione
Molecular Formula
C22H22N2O2
Molecular Weight
346.4 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
4-[(1-benzyl-4-piperidyl)amino]naphthalene-1,2-dione
InChI
InChI=1S/C22H22N2O2/c25-21-14-20(18-8-4-5-9-19(18)22(21)26)23-17-10-12-24(13-11-17)15-16-6-2-1-3-7-16/h1-9,14,17,23H,10-13,15H2
InChI Key
HAJDDHBUKKLEIK-UHFFFAOYSA-N
Canonical SMILES
O=C1C=C(NC2CCN(Cc3ccccc3)CC2)c2ccccc2C1=O
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

346.4 g/mol

Computed by RDKit

logP

3.28

Computed by ALOGPS

logS

-4.65

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

49.41 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

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


Similar compounds in Virtual Screening library

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ZC770972

Similarity Score: 0.52

ZC661251

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.