4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-c]pyridin-3-yl)piperazine-1-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI001026
- Name
- 4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-c]pyridin-3-yl)piperazine-1-carboxamide
- Molecular Formula
- C24H22ClN5O3
- Molecular Weight
- 463.9 g/mol
- Structure
-
- IUPAC Name
- 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoxazolo[4,5-c]pyridin-3-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C24H22ClN5O3/c25-18-4-6-19(7-5-18)32-20-3-1-2-17(14-20)16-29-10-12-30(13-11-29)24(31)27-23-21-15-26-9-8-22(21)33-28-23/h1-9,14-15H,10-13,16H2,(H,27,28,31)
- InChI Key
- NNYJWMZLEJLCND-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1noc2ccncc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
463.9 g/mol
Computed by RDKit
- logP
-
3.71
Computed by ALOGPS
- logS
-
-3.66
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
5
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.