(Z)-4-(4-hexylanilino)-4-oxo-but-2-enoicacid
Inhibitor information
- CovInDB Inhibitor
- CI002639
- Name
- (Z)-4-(4-hexylanilino)-4-oxo-but-2-enoicacid
- Molecular Formula
- C16H21NO3
- Molecular Weight
- 275.15 g/mol
- Structure
-
- IUPAC Name
- (Z)-4-(4-hexylanilino)-4-oxo-but-2-enoicacid
- InChI
- InChI=1S/C16H21NO3/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15(18)11-12-16(19)20/h7-12H,2-6H2,1H3,(H,17,18)(H,19,20)/b12-11-
- InChI Key
- OOWYMHDWBQTCOX-QXMHVHEDSA-N
- Canonical SMILES
- CCCCCCc1ccc(NC(=O)/C=C\C(=O)O)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
275.15 g/mol
Computed by RDKit
- logP
-
3.89
Computed by ALOGPS
- logS
-
-4.87
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
66.4 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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