N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI008289
- Name
- N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]prop-2-enamide
- Molecular Formula
- C20H29N3O3
- Molecular Weight
- 359.2208918 g/mol
- Structure
-
- IUPAC Name
- N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C20H29N3O3/c1-2-17(24)21-13-18(25)22-3-5-23(6-4-22)19(26)20-10-14-7-15(11-20)9-16(8-14)12-20/h2,14-16H,1,3-13H2,(H,21,24)
- InChI Key
- HYUPHTCREDOBCB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
359.2208918 g/mol
Computed by RDKit
- logP
-
1.81
Computed by ALOGPS
- logS
-
-3.05
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
69.72 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.