N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]cyclopropanecarboxamide
Inhibitor information
- CovInDB Inhibitor
- CI007546
- Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]cyclopropanecarboxamide
- Molecular Formula
- C28H34N4O4
- Molecular Weight
- 490.2580056 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C28H34N4O4/c1-2-25(33)29-15-6-5-12-24(30-26(34)21-13-14-21)28(36)32-18-16-31(17-19-32)27(35)23-11-7-9-20-8-3-4-10-22(20)23/h2-4,7-11,21,24H,1,5-6,12-19H2,(H,29,33)(H,30,34)/t24-/m0/s1
- InChI Key
- WKKDXALUTGNNKE-DEOSSOPVSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)C1CC1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
490.2580056 g/mol
Computed by RDKit
- logP
-
2.46
Computed by ALOGPS
- logS
-
-4.16
Computed by ALOGPS
- Heavy Atom Count
-
36
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 |
|---|
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.