N-[(5S)-5-[[2-(2-methoxyphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007566
- Name
- N-[(5S)-5-[[2-(2-methoxyphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- Molecular Formula
- C33H38N4O5
- Molecular Weight
- 570.2842203 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-5-[[2-(2-methoxyphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- InChI
- InChI=1S/C33H38N4O5/c1-3-30(38)34-18-9-8-16-28(35-31(39)23-25-12-5-7-17-29(25)42-2)33(41)37-21-19-36(20-22-37)32(40)27-15-10-13-24-11-4-6-14-26(24)27/h3-7,10-15,17,28H,1,8-9,16,18-23H2,2H3,(H,34,38)(H,35,39)/t28-/m0/s1
- InChI Key
- WIRYUKNGAGFNOD-NDEPHWFRSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1OC)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
570.2842203 g/mol
Computed by RDKit
- logP
-
3.28
Computed by ALOGPS
- logS
-
-4.99
Computed by ALOGPS
- Heavy Atom Count
-
42
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
108.05 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.