N-[(5S)-5-(methanesulfonamido)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007576
- Name
- N-[(5S)-5-(methanesulfonamido)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- Molecular Formula
- C25H32N4O5S
- Molecular Weight
- 500.2093411 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-5-(methanesulfonamido)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- InChI
- InChI=1S/C25H32N4O5S/c1-3-23(30)26-14-7-6-13-22(27-35(2,33)34)25(32)29-17-15-28(16-18-29)24(31)21-12-8-10-19-9-4-5-11-20(19)21/h3-5,8-12,22,27H,1,6-7,13-18H2,2H3,(H,26,30)/t22-/m0/s1
- InChI Key
- SVSROJMHHCIHAA-QFIPXVFZSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NS(C)(=O)=O)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
500.2093411 g/mol
Computed by RDKit
- logP
-
1.53
Computed by ALOGPS
- logS
-
-4.15
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
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.