6-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI003408
- Name
- 6-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
- Molecular Formula
- C24H23ClN4O2
- Molecular Weight
- 434.15 g/mol
- Structure
-
- IUPAC Name
- 6-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
- InChI
- InChI=1S/C24H23ClN4O2/c25-19-6-8-21(9-7-19)31-22-5-1-3-18(11-22)13-28-14-24(15-28)16-29(17-24)23(30)27-20-4-2-10-26-12-20/h1-12H,13-17H2,(H,27,30)
- InChI Key
- JQIWHNRTCHCRJK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccnc1)N1CC2(CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
434.15 g/mol
Computed by RDKit
- logP
-
3.62
Computed by ALOGPS
- logS
-
-3.84
Computed by ALOGPS
- Heavy Atom Count
-
31
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.