N-[5-[4-(Adamantane-1-carbonyl)piperazin-1-yl]sulfonylpyridin-2-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001176
- Name
- N-[5-[4-(Adamantane-1-carbonyl)piperazin-1-yl]sulfonylpyridin-2-yl]prop-2-enamide
- Molecular Formula
- C23H30N4O4S
- Molecular Weight
- 458.6 g/mol
- Structure
-
- IUPAC Name
- N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C23H30N4O4S/c1-2-21(28)25-20-4-3-19(15-24-20)32(30,31)27-7-5-26(6-8-27)22(29)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-4,15-18H,1,5-14H2,(H,24,25,28)
- InChI Key
- NSTSELSWKLRPSS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
458.6 g/mol
Computed by RDKit
- logP
-
2.18
Computed by ALOGPS
- logS
-
-3.94
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
99.68 Å2
Computed by RDKit
3D Structure
Show Warhead
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.