3-fluoro-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007554
- Name
- 3-fluoro-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]benzamide
- Molecular Formula
- C31H33FN4O4
- Molecular Weight
- 544.2485838 g/mol
- Structure
-
- IUPAC Name
- 3-fluoro-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]benzamide
- InChI
- InChI=1S/C31H33FN4O4/c1-2-28(37)33-16-6-5-15-27(34-29(38)23-11-7-12-24(32)21-23)31(40)36-19-17-35(18-20-36)30(39)26-14-8-10-22-9-3-4-13-25(22)26/h2-4,7-14,21,27H,1,5-6,15-20H2,(H,33,37)(H,34,38)/t27-/m0/s1
- InChI Key
- RVOFFYWFVMQNDP-MHZLTWQESA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
544.2485838 g/mol
Computed by RDKit
- logP
-
3.21
Computed by ALOGPS
- logS
-
-5.12
Computed by ALOGPS
- Heavy Atom Count
-
40
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
-
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 |
|---|
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.