N-[(5S)-5-(benzenesulfonamido)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007574
- Name
- N-[(5S)-5-(benzenesulfonamido)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- Molecular Formula
- C30H34N4O5S
- Molecular Weight
- 562.2249912 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-5-(benzenesulfonamido)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- InChI
- InChI=1S/C30H34N4O5S/c1-2-28(35)31-18-9-8-17-27(32-40(38,39)24-13-4-3-5-14-24)30(37)34-21-19-33(20-22-34)29(36)26-16-10-12-23-11-6-7-15-25(23)26/h2-7,10-16,27,32H,1,8-9,17-22H2,(H,31,35)/t27-/m0/s1
- InChI Key
- DLZSPQLCQFUAJO-MHZLTWQESA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
562.2249912 g/mol
Computed by RDKit
- logP
-
2.39
Computed by ALOGPS
- logS
-
-4.97
Computed by ALOGPS
- Heavy Atom Count
-
40
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
-
11
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.