6-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-chloro-3-pyridyl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI003395
- Name
- 6-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-chloro-3-pyridyl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
- Molecular Formula
- C24H22Cl2N4O2
- Molecular Weight
- 468.11 g/mol
- Structure
-
- IUPAC Name
- 6-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-chloro-3-pyridyl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
- InChI
- InChI=1S/C24H22Cl2N4O2/c25-18-4-6-19(7-5-18)32-20-3-1-2-17(10-20)12-29-13-24(14-29)15-30(16-24)23(31)28-22-11-27-9-8-21(22)26/h1-11H,12-16H2,(H,28,31)
- InChI Key
- YNEWAIYOMRKSGO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cnccc1Cl)N1CC2(CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
468.11 g/mol
Computed by RDKit
- logP
-
4.22
Computed by ALOGPS
- logS
-
-4.14
Computed by ALOGPS
- Heavy Atom Count
-
32
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.