N-[5-[4-(Adamantane-1-carbonyl)piperazin-1-yl]sulfonylpyrimidin-2-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001179
- Name
- N-[5-[4-(Adamantane-1-carbonyl)piperazin-1-yl]sulfonylpyrimidin-2-yl]prop-2-enamide
- Molecular Formula
- C22H29N5O4S
- Molecular Weight
- 459.6 g/mol
- Structure
-
- IUPAC Name
- N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylpyrimidin-2-yl]prop-2-enamide
- InChI
- InChI=1S/C22H29N5O4S/c1-2-19(28)25-21-23-13-18(14-24-21)32(30,31)27-5-3-26(4-6-27)20(29)22-10-15-7-16(11-22)9-17(8-15)12-22/h2,13-17H,1,3-12H2,(H,23,24,25,28)
- InChI Key
- JGXDCZVBFXJPNG-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ncc(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
-
459.6 g/mol
Computed by RDKit
- logP
-
1.57
Computed by ALOGPS
- logS
-
-3.43
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
112.57 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.