3-methyl-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]butanamide
Inhibitor information
- CovInDB Inhibitor
- CI007548
- Name
- 3-methyl-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]butanamide
- Molecular Formula
- C29H38N4O4
- Molecular Weight
- 506.2893057 g/mol
- Structure
-
- IUPAC Name
- 3-methyl-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]butanamide
- InChI
- InChI=1S/C29H38N4O4/c1-4-26(34)30-15-8-7-14-25(31-27(35)20-21(2)3)29(37)33-18-16-32(17-19-33)28(36)24-13-9-11-22-10-5-6-12-23(22)24/h4-6,9-13,21,25H,1,7-8,14-20H2,2-3H3,(H,30,34)(H,31,35)/t25-/m0/s1
- InChI Key
- UOHPYAGFYPLZOF-VWLOTQADSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)CC(C)C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
506.2893057 g/mol
Computed by RDKit
- logP
-
2.98
Computed by ALOGPS
- logS
-
-4.59
Computed by ALOGPS
- Heavy Atom Count
-
37
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
-
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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.