benzylN-[(1S)-5-(prop-2-enoylamino)-1-[4-(2-thienylsulfonyl)piperazine-1-carbonyl]pentyl]carbamate

Inhibitor information

CovInDB Inhibitor
CI004103
Name
benzylN-[(1S)-5-(prop-2-enoylamino)-1-[4-(2-thienylsulfonyl)piperazine-1-carbonyl]pentyl]carbamate
Molecular Formula
C25H32N4O6S2
Molecular Weight
548.18 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
benzylN-[(1S)-5-(prop-2-enoylamino)-1-[4-(2-thienylsulfonyl)piperazine-1-carbonyl]pentyl]carbamate
InChI
InChI=1S/C25H32N4O6S2/c1-2-22(30)26-13-7-6-11-21(27-25(32)35-19-20-9-4-3-5-10-20)24(31)28-14-16-29(17-15-28)37(33,34)23-12-8-18-36-23/h2-5,8-10,12,18,21H,1,6-7,11,13-17,19H2,(H,26,30)(H,27,32)/t21-/m0/s1
InChI Key
OTUOPHPVFHWHEC-NRFANRHFSA-N
Canonical SMILES
C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

548.18 g/mol

Computed by RDKit

logP

1.84

Computed by ALOGPS

logS

-5.06

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

12

Computed by RDKit

Topological Polar Surface Area

125.12 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

ZC483754

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ZC1624089

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ZC2391065

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.