N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-2-chloro-2-fluoro-acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008284
- Name
- N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-2-chloro-2-fluoro-acetamide
- Molecular Formula
- C19H27ClFN3O3
- Molecular Weight
- 399.1724976 g/mol
- Structure
-
- IUPAC Name
- N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-2-chloro-2-fluoro-acetamide
- InChI
- InChI=1S/C19H27ClFN3O3/c20-16(21)17(26)22-11-15(25)23-1-3-24(4-2-23)18(27)19-8-12-5-13(9-19)7-14(6-12)10-19/h12-14,16H,1-11H2,(H,22,26)
- InChI Key
- XWALABJLJRYGAC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C(F)Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
399.1724976 g/mol
Computed by RDKit
- logP
-
2.15
Computed by ALOGPS
- logS
-
-3.62
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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.