N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007552
- Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]benzamide
- Molecular Formula
- C31H34N4O4
- Molecular Weight
- 526.2580056 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]benzamide
- InChI
- InChI=1S/C31H34N4O4/c1-2-28(36)32-18-9-8-17-27(33-29(37)24-12-4-3-5-13-24)31(39)35-21-19-34(20-22-35)30(38)26-16-10-14-23-11-6-7-15-25(23)26/h2-7,10-16,27H,1,8-9,17-22H2,(H,32,36)(H,33,37)/t27-/m0/s1
- InChI Key
- HPHBDSFXEBBZEY-MHZLTWQESA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
526.2580056 g/mol
Computed by RDKit
- logP
-
3.12
Computed by ALOGPS
- logS
-
-4.91
Computed by ALOGPS
- Heavy Atom Count
-
39
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
-
10
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.