N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]-3-phenyl-propanamide
Inhibitor information
- CovInDB Inhibitor
- CI007559
- Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]-3-phenyl-propanamide
- Molecular Formula
- C33H38N4O4
- Molecular Weight
- 554.2893057 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]-3-phenyl-propanamide
- InChI
- InChI=1S/C33H38N4O4/c1-2-30(38)34-20-9-8-17-29(35-31(39)19-18-25-11-4-3-5-12-25)33(41)37-23-21-36(22-24-37)32(40)28-16-10-14-26-13-6-7-15-27(26)28/h2-7,10-16,29H,1,8-9,17-24H2,(H,34,38)(H,35,39)/t29-/m0/s1
- InChI Key
- GDRXLJXYPPAKGO-LJAQVGFWSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)CCc1ccccc1)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
-
3.78
Computed by ALOGPS
- logS
-
-5.18
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
-
12
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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.