N-[(5S)-5-[[2-(4-fluorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007561
- Name
- N-[(5S)-5-[[2-(4-fluorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- Molecular Formula
- C32H35FN4O4
- Molecular Weight
- 558.2642338 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-5-[[2-(4-fluorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- InChI
- InChI=1S/C32H35FN4O4/c1-2-29(38)34-17-6-5-12-28(35-30(39)22-23-13-15-25(33)16-14-23)32(41)37-20-18-36(19-21-37)31(40)27-11-7-9-24-8-3-4-10-26(24)27/h2-4,7-11,13-16,28H,1,5-6,12,17-22H2,(H,34,38)(H,35,39)/t28-/m0/s1
- InChI Key
- MBMPFWPDHHJQOV-NDEPHWFRSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
558.2642338 g/mol
Computed by RDKit
- logP
-
3.51
Computed by ALOGPS
- logS
-
-5.13
Computed by ALOGPS
- Heavy Atom Count
-
41
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.