N-[(5S)-5-acetamido-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007551
- Name
- N-[(5S)-5-acetamido-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- Molecular Formula
- C26H32N4O4
- Molecular Weight
- 464.2423555 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-5-acetamido-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- InChI
- InChI=1S/C26H32N4O4/c1-3-24(32)27-14-7-6-13-23(28-19(2)31)26(34)30-17-15-29(16-18-30)25(33)22-12-8-10-20-9-4-5-11-21(20)22/h3-5,8-12,23H,1,6-7,13-18H2,2H3,(H,27,32)(H,28,31)/t23-/m0/s1
- InChI Key
- KQIOZZYNXRYZGT-QHCPKHFHSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
464.2423555 g/mol
Computed by RDKit
- logP
-
2.04
Computed by ALOGPS
- logS
-
-4.09
Computed by ALOGPS
- Heavy Atom Count
-
34
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
-
9
Computed by RDKit
- Topological Polar Surface Area
-
98.82 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.