N-[(5S)-6-oxo-5-[(2-phenylacetyl)amino]-6-[4-(2-pyridyl)piperazin-1-yl]hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004329
- Name
- N-[(5S)-6-oxo-5-[(2-phenylacetyl)amino]-6-[4-(2-pyridyl)piperazin-1-yl]hexyl]prop-2-enamide
- Molecular Formula
- C26H33N5O3
- Molecular Weight
- 463.26 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-6-oxo-5-[(2-phenylacetyl)amino]-6-[4-(2-pyridyl)piperazin-1-yl]hexyl]prop-2-enamide
- InChI
- InChI=1S/C26H33N5O3/c1-2-24(32)28-15-8-6-12-22(29-25(33)20-21-10-4-3-5-11-21)26(34)31-18-16-30(17-19-31)23-13-7-9-14-27-23/h2-5,7,9-11,13-14,22H,1,6,8,12,15-20H2,(H,28,32)(H,29,33)/t22-/m0/s1
- InChI Key
- BUCCIVVOBDOGDI-QFIPXVFZSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
463.26 g/mol
Computed by RDKit
- logP
-
1.89
Computed by ALOGPS
- logS
-
-3.89
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
94.64 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.