N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]naphthalene-1-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI007557
- Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]naphthalene-1-carboxamide
- Molecular Formula
- C35H36N4O4
- Molecular Weight
- 576.2736556 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]naphthalene-1-carboxamide
- InChI
- InChI=1S/C35H36N4O4/c1-2-32(40)36-20-8-7-19-31(37-33(41)29-17-9-13-25-11-3-5-15-27(25)29)35(43)39-23-21-38(22-24-39)34(42)30-18-10-14-26-12-4-6-16-28(26)30/h2-6,9-18,31H,1,7-8,19-24H2,(H,36,40)(H,37,41)/t31-/m0/s1
- InChI Key
- JZXJZHIDJSRQQK-HKBQPEDESA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)c1cccc2ccccc12)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
576.2736556 g/mol
Computed by RDKit
- logP
-
4.29
Computed by ALOGPS
- logS
-
-5.54
Computed by ALOGPS
- Heavy Atom Count
-
43
Computed by RDKit
- Ring Count
-
5
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.