(E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI008290
- Name
- (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]but-2-enamide
- Molecular Formula
- C21H31N3O3
- Molecular Weight
- 373.2365419 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]but-2-enamide
- InChI
- InChI=1S/C21H31N3O3/c1-2-3-18(25)22-14-19(26)23-4-6-24(7-5-23)20(27)21-11-15-8-16(12-21)10-17(9-15)13-21/h2-3,15-17H,4-14H2,1H3,(H,22,25)/b3-2+
- InChI Key
- JAVAFBIDQKXDQK-NSCUHMNNSA-N
- Canonical SMILES
- C/C=C/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
-
373.2365419 g/mol
Computed by RDKit
- logP
-
2.39
Computed by ALOGPS
- logS
-
-3.24
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.