N-[2-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperazin-1-yl]-2-oxo-ethyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007577
- Name
- N-[2-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperazin-1-yl]-2-oxo-ethyl]prop-2-enamide
- Molecular Formula
- C21H26N4O4S
- Molecular Weight
- 430.1674763 g/mol
- Structure
-
- IUPAC Name
- N-[2-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperazin-1-yl]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C21H26N4O4S/c1-4-20(26)22-15-21(27)24-11-13-25(14-12-24)30(28,29)19-10-6-7-16-17(19)8-5-9-18(16)23(2)3/h4-10H,1,11-15H2,2-3H3,(H,22,26)
- InChI Key
- PBRTXVPCMZIRCX-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
430.1674763 g/mol
Computed by RDKit
- logP
-
1.32
Computed by ALOGPS
- logS
-
-3.35
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
90.03 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.