4-[[3-(4-Bromophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI001272
- Name
- 4-[[3-(4-Bromophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide
- Molecular Formula
- C23H23BrN4O2
- Molecular Weight
- 467.4 g/mol
- Structure
-
- IUPAC Name
- 4-[[3-(4-bromophenoxy)phenyl]methyl]-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H23BrN4O2/c24-19-6-8-21(9-7-19)30-22-5-1-3-18(15-22)17-27-11-13-28(14-12-27)23(29)26-20-4-2-10-25-16-20/h1-10,15-16H,11-14,17H2,(H,26,29)
- InChI Key
- RSUJSOQVNMNLML-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(Br)cc3)c2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
467.4 g/mol
Computed by RDKit
- logP
-
3.88
Computed by ALOGPS
- logS
-
-4.4
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
57.7 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.