N-[(5S)-6-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI004340
Name
N-[(5S)-6-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
Molecular Formula
C33H41N5O5S
Molecular Weight
619.28 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[(5S)-6-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
InChI
InChI=1S/C33H41N5O5S/c1-4-31(39)34-19-9-8-16-28(35-32(40)24-25-12-6-5-7-13-25)33(41)37-20-22-38(23-21-37)44(42,43)30-18-11-14-26-27(30)15-10-17-29(26)36(2)3/h4-7,10-15,17-18,28H,1,8-9,16,19-24H2,2-3H3,(H,34,39)(H,35,40)/t28-/m0/s1
InChI Key
ITOAEXJJBTZGFZ-NDEPHWFRSA-N
Canonical SMILES
C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

619.28 g/mol

Computed by RDKit

logP

2.87

Computed by ALOGPS

logS

-4.83

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

13

Computed by RDKit

Topological Polar Surface Area

119.13 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

No similar compounds in the virtual screening library found for this inhibitor.



Similar Natural compounds

No similar natural compounds found for this inhibitor.