N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-2-chloro-prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI008288
- Name
- N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-2-chloro-prop-2-enamide
- Molecular Formula
- C20H28ClN3O3
- Molecular Weight
- 393.1819194 g/mol
- Structure
-
- IUPAC Name
- N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-2-chloro-prop-2-enamide
- InChI
- InChI=1S/C20H28ClN3O3/c1-13(21)18(26)22-12-17(25)23-2-4-24(5-3-23)19(27)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,1-12H2,(H,22,26)
- InChI Key
- SIHUXPMYJOLFHS-UHFFFAOYSA-N
- Canonical SMILES
- C=C(Cl)C(=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
-
393.1819194 g/mol
Computed by RDKit
- logP
-
2.51
Computed by ALOGPS
- logS
-
-3.71
Computed by ALOGPS
- Heavy Atom Count
-
27
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.