N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]propanamide
Inhibitor information
- CovInDB Inhibitor
- CI007550
- Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]propanamide
- Molecular Formula
- C27H34N4O4
- Molecular Weight
- 478.2580056 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]propanamide
- InChI
- InChI=1S/C27H34N4O4/c1-3-24(32)28-15-8-7-14-23(29-25(33)4-2)27(35)31-18-16-30(17-19-31)26(34)22-13-9-11-20-10-5-6-12-21(20)22/h3,5-6,9-13,23H,1,4,7-8,14-19H2,2H3,(H,28,32)(H,29,33)/t23-/m0/s1
- InChI Key
- MGVYAZDCPAMETC-QHCPKHFHSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)CC)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
478.2580056 g/mol
Computed by RDKit
- logP
-
2.53
Computed by ALOGPS
- logS
-
-4.16
Computed by ALOGPS
- Heavy Atom Count
-
35
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
-
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.