[4-[(E)-3-(diethylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-dimethylcarbamate

Inhibitor information

CovInDB Inhibitor
CI006129
Name
[4-[(E)-3-(diethylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-dimethylcarbamate
Molecular Formula
C17H24N2O4
Molecular Weight
320.1736072 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
[4-[(E)-3-(diethylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-dimethylcarbamate
InChI
InChI=1S/C17H24N2O4/c1-6-19(7-2)16(20)11-9-13-8-10-14(15(12-13)22-5)23-17(21)18(3)4/h8-12H,6-7H2,1-5H3/b11-9+
InChI Key
HSCGFHIZLBSWKK-PKNBQFBNSA-N
Canonical SMILES
CCN(CC)C(=O)/C=C/c1ccc(OC(=O)N(C)C)c(OC)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

320.1736072 g/mol

Computed by RDKit

logP

2.1

Computed by ALOGPS

logS

-3.321

Computed by ALOGPS

Heavy Atom Count

23

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

59.08 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

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Similar Natural compounds

No similar natural compounds found for this inhibitor.