N-[(5S)-5-[[2-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007570
- Name
- N-[(5S)-5-[[2-(3,4-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-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- InChI
- InChI=1S/C32H34Cl2N4O4/c1-2-29(39)35-15-6-5-12-28(36-30(40)21-22-13-14-26(33)27(34)20-22)32(42)38-18-16-37(17-19-38)31(41)25-11-7-9-23-8-3-4-10-24(23)25/h2-4,7-11,13-14,20,28H,1,5-6,12,15-19,21H2,(H,35,39)(H,36,40)/t28-/m0/s1
- InChI Key
- CYHYKVLXCWRLBW-NDEPHWFRSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)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
-
4.46
Computed by ALOGPS
- logS
-
-5.56
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.