N-[(5S)-6-[4-(6-chloropyridine-2-carbonyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004355
- Name
- N-[(5S)-6-[4-(6-chloropyridine-2-carbonyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
- Molecular Formula
- C27H32ClN5O4
- Molecular Weight
- 525.21 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-6-[4-(6-chloropyridine-2-carbonyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
- InChI
- InChI=1S/C27H32ClN5O4/c1-2-24(34)29-14-7-6-11-22(31-25(35)19-20-9-4-3-5-10-20)27(37)33-17-15-32(16-18-33)26(36)21-12-8-13-23(28)30-21/h2-5,8-10,12-13,22H,1,6-7,11,14-19H2,(H,29,34)(H,31,35)/t22-/m0/s1
- InChI Key
- KGSDPIOQBABTAF-QFIPXVFZSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(Cl)n2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
525.21 g/mol
Computed by RDKit
- logP
-
2.7
Computed by ALOGPS
- logS
-
-4.13
Computed by ALOGPS
- Heavy Atom Count
-
37
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
-
111.71 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.