7-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoxazolo[4,5-b]pyridin-3-yl-2,7-diazaspiro[3.5]nonane-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI003417
- Name
- 7-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoxazolo[4,5-b]pyridin-3-yl-2,7-diazaspiro[3.5]nonane-2-carboxamide
- Molecular Formula
- C27H26ClN5O3
- Molecular Weight
- 503.17 g/mol
- Structure
-
- IUPAC Name
- 7-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoxazolo[4,5-b]pyridin-3-yl-2,7-diazaspiro[3.5]nonane-2-carboxamide
- InChI
- InChI=1S/C27H26ClN5O3/c28-20-6-8-21(9-7-20)35-22-4-1-3-19(15-22)16-32-13-10-27(11-14-32)17-33(18-27)26(34)30-25-24-23(36-31-25)5-2-12-29-24/h1-9,12,15H,10-11,13-14,16-18H2,(H,30,31,34)
- InChI Key
- OFQOJSMWHIRKHR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1noc2cccnc12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
503.17 g/mol
Computed by RDKit
- logP
-
4.31
Computed by ALOGPS
- logS
-
-3.92
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
83.73 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.