beta-Lapachone

Inhibitor information

CovInDB Inhibitor
CI000006
Name
beta-Lapachone
Molecular Formula
C15H14O3
Molecular Weight
242.27 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
InChI
InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
InChI Key
QZPQTZZNNJUOLS-UHFFFAOYSA-N
Canonical SMILES
CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

242.27 g/mol

Computed by RDKit

logP

2.82

Computed by ALOGPS

logS

-3.63

Computed by ALOGPS

Heavy Atom Count

18

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

0

Computed by RDKit

Topological Polar Surface Area

43.37 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

  Download

ZC342913

Similarity Score: 0.51

ZC343780

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.