7-[[3-(4-chlorophenoxy)phenyl]methyl]-N-imidazo[1,2-a]pyridin-3-yl-2,7-diazaspiro[3.5]nonane-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI003418
- Name
- 7-[[3-(4-chlorophenoxy)phenyl]methyl]-N-imidazo[1,2-a]pyridin-3-yl-2,7-diazaspiro[3.5]nonane-2-carboxamide
- Molecular Formula
- C28H28ClN5O2
- Molecular Weight
- 501.19 g/mol
- Structure
-
- IUPAC Name
- 7-[[3-(4-chlorophenoxy)phenyl]methyl]-N-imidazo[1,2-a]pyridin-3-yl-2,7-diazaspiro[3.5]nonane-2-carboxamide
- InChI
- InChI=1S/C28H28ClN5O2/c29-22-7-9-23(10-8-22)36-24-5-3-4-21(16-24)18-32-14-11-28(12-15-32)19-33(20-28)27(35)31-26-17-30-25-6-1-2-13-34(25)26/h1-10,13,16-17H,11-12,14-15,18-20H2,(H,31,35)
- InChI Key
- GGIPAWOBNIQMSB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cnc2ccccn12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
501.19 g/mol
Computed by RDKit
- logP
-
4.72
Computed by ALOGPS
- logS
-
-4.64
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
62.11 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.