N-[(5S)-6-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004332
- Name
- N-[(5S)-6-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
- Molecular Formula
- C28H33FN4O4
- Molecular Weight
- 508.25 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-6-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
- InChI
- InChI=1S/C28H33FN4O4/c1-2-25(34)30-15-7-6-10-24(31-26(35)20-21-8-4-3-5-9-21)28(37)33-18-16-32(17-19-33)27(36)22-11-13-23(29)14-12-22/h2-5,8-9,11-14,24H,1,6-7,10,15-20H2,(H,30,34)(H,31,35)/t24-/m0/s1
- InChI Key
- FHPSMRJHTSYURF-DEOSSOPVSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
508.25 g/mol
Computed by RDKit
- logP
-
2.4
Computed by ALOGPS
- logS
-
-4.31
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
98.82 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.