N-[(5S)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-5-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007572
- Name
- N-[(5S)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-5-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]hexyl]prop-2-enamide
- Molecular Formula
- C33H35F3N4O4
- Molecular Weight
- 608.2610403 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-5-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]hexyl]prop-2-enamide
- InChI
- InChI=1S/C33H35F3N4O4/c1-2-29(41)37-17-8-7-16-28(38-30(42)22-24-11-4-6-15-27(24)33(34,35)36)32(44)40-20-18-39(19-21-40)31(43)26-14-9-12-23-10-3-5-13-25(23)26/h2-6,9-15,28H,1,7-8,16-22H2,(H,37,41)(H,38,42)/t28-/m0/s1
- InChI Key
- PDPGSFJKGANLSN-NDEPHWFRSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C(F)(F)F)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
608.2610403 g/mol
Computed by RDKit
- logP
-
3.92
Computed by ALOGPS
- logS
-
-5.49
Computed by ALOGPS
- Heavy Atom Count
-
44
Computed by RDKit
- Ring Count
-
4
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
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.