N-[(5S)-5-(benzylsulfonylamino)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007573
- Name
- N-[(5S)-5-(benzylsulfonylamino)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- Molecular Formula
- C31H36N4O5S
- Molecular Weight
- 576.2406413 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-5-(benzylsulfonylamino)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- InChI
- InChI=1S/C31H36N4O5S/c1-2-29(36)32-18-9-8-17-28(33-41(39,40)23-24-11-4-3-5-12-24)31(38)35-21-19-34(20-22-35)30(37)27-16-10-14-25-13-6-7-15-26(25)27/h2-7,10-16,28,33H,1,8-9,17-23H2,(H,32,36)/t28-/m0/s1
- InChI Key
- PXRNLCHVJQSMDH-NDEPHWFRSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
576.2406413 g/mol
Computed by RDKit
- logP
-
2.65
Computed by ALOGPS
- logS
-
-5.07
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
115.89 Å2
Computed by RDKit
3D Structure
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.