4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI000985
- Name
- 4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide
- Molecular Formula
- C24H23ClN6O2
- Molecular Weight
- 462.9 g/mol
- Structure
-
- IUPAC Name
- 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C24H23ClN6O2/c25-19-6-8-20(9-7-19)33-21-4-1-3-18(15-21)17-29-11-13-30(14-12-29)24(32)28-23-16-26-22-5-2-10-27-31(22)23/h1-10,15-16H,11-14,17H2,(H,28,32)
- InChI Key
- LBSYMVOKVDNCEV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cnc2cccnn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
462.9 g/mol
Computed by RDKit
- logP
-
2.87
Computed by ALOGPS
- logS
-
-3.92
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
-
75 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.