2,3,6,7-Tetrahydro-8-hydroxy-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde
Inhibitor information
- CovInDB Inhibitor
- CI000070
- Name
- 2,3,6,7-Tetrahydro-8-hydroxy-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde
- Molecular Formula
- C13H15NO2
- Molecular Weight
- 217.26 g/mol
- Structure
-
- IUPAC Name
- 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbaldehyde
- InChI
- InChI=1S/C13H15NO2/c15-8-10-7-9-3-1-5-14-6-2-4-11(12(9)14)13(10)16/h7-8,16H,1-6H2
- InChI Key
- NRZXBDYODHLZBF-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1cc2c3c(c1O)CCCN3CCC2
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
217.26 g/mol
Computed by RDKit
- logP
-
2.18
Computed by ALOGPS
- logS
-
-1.66
Computed by ALOGPS
- Heavy Atom Count
-
16
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
1
Computed by RDKit
- Topological Polar Surface Area
-
40.54 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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