Benzyl 4-[3-[methyl(2-methylpropyl)amino]-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001196
- Name
- Benzyl 4-[3-[methyl(2-methylpropyl)amino]-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- Molecular Formula
- C26H34N4O5S
- Molecular Weight
- 514.6 g/mol
- Structure
-
- IUPAC Name
- benzyl4-[3-[isobutyl(methyl)amino]-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C26H34N4O5S/c1-5-25(31)27-23-12-11-22(17-24(23)28(4)18-20(2)3)36(33,34)30-15-13-29(14-16-30)26(32)35-19-21-9-7-6-8-10-21/h5-12,17,20H,1,13-16,18-19H2,2-4H3,(H,27,31)
- InChI Key
- CSMJWKNGNLAKHN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1N(C)CC(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
514.6 g/mol
Computed by RDKit
- logP
-
2.75
Computed by ALOGPS
- logS
-
-4.5
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
99.26 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.