N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007569
- Name
- N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- Molecular Formula
- C32H34Cl2N4O4
- Molecular Weight
- 608.1957109 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- InChI
- InChI=1S/C32H34Cl2N4O4/c1-2-28(39)35-16-6-5-15-27(36-29(40)21-23-11-8-14-26(33)30(23)34)32(42)38-19-17-37(18-20-38)31(41)25-13-7-10-22-9-3-4-12-24(22)25/h2-4,7-14,27H,1,5-6,15-21H2,(H,35,39)(H,36,40)/t27-/m0/s1
- InChI Key
- NYJMFXNKMXYMCE-MHZLTWQESA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)Cc1cccc(Cl)c1Cl)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
608.1957109 g/mol
Computed by RDKit
- logP
-
4.48
Computed by ALOGPS
- logS
-
-5.58
Computed by ALOGPS
- Heavy Atom Count
-
42
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
-
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 |
|---|
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.