N-[(5S)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-5-[[2-(o-tolyl)acetyl]amino]-6-oxo-hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007565
- Name
- N-[(5S)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-5-[[2-(o-tolyl)acetyl]amino]-6-oxo-hexyl]prop-2-enamide
- Molecular Formula
- C33H38N4O4
- Molecular Weight
- 554.2893057 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-5-[[2-(o-tolyl)acetyl]amino]-6-oxo-hexyl]prop-2-enamide
- InChI
- InChI=1S/C33H38N4O4/c1-3-30(38)34-18-9-8-17-29(35-31(39)23-26-13-5-4-11-24(26)2)33(41)37-21-19-36(20-22-37)32(40)28-16-10-14-25-12-6-7-15-27(25)28/h3-7,10-16,29H,1,8-9,17-23H2,2H3,(H,34,38)(H,35,39)/t29-/m0/s1
- InChI Key
- QJLVBJOGNOFVAV-LJAQVGFWSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
554.2893057 g/mol
Computed by RDKit
- logP
-
3.55
Computed by ALOGPS
- logS
-
-5.14
Computed by ALOGPS
- Heavy Atom Count
-
41
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 |
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ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
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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.