7-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI003407
- Name
- 7-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
- Molecular Formula
- C26H27ClN4O2
- Molecular Weight
- 462.18 g/mol
- Structure
-
- IUPAC Name
- 7-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
- InChI
- InChI=1S/C26H27ClN4O2/c27-21-6-8-23(9-7-21)33-24-5-1-3-20(15-24)17-30-13-10-26(11-14-30)18-31(19-26)25(32)29-22-4-2-12-28-16-22/h1-9,12,15-16H,10-11,13-14,17-19H2,(H,29,32)
- InChI Key
- CVKIFFDWKJJJDI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccnc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
462.18 g/mol
Computed by RDKit
- logP
-
4.35
Computed by ALOGPS
- logS
-
-4.33
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
5
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.