4-[1-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzoic acid
Inhibitor information
- CovInDB Inhibitor
- CI005069
- Name
- 4-[1-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzoic acid
- Molecular Formula
- C25H30N4O4
- Molecular Weight
- 450.2267054 g/mol
- Structure
-
- IUPAC Name
- 4-[1-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzoic acid
- InChI
- InChI=1S/C25H30N4O4/c1-2-3-4-5-6-7-8-19-9-15-23(16-10-19)33-18-22(30)17-29-24(26-27-28-29)20-11-13-21(14-12-20)25(31)32/h9-16H,2-8,17-18H2,1H3,(H,31,32)
- InChI Key
- HLVRJHPKILHOSC-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccc(C(=O)O)cc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
450.2267054 g/mol
Computed by RDKit
- logP
-
5.189
Computed by ALOGPS
- logS
-
-4.324
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
14
Computed by RDKit
- Topological Polar Surface Area
-
107.2 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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ADMET
| Activity Type | Relation | Value | Unit | 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.