3-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]propanoic acid
Inhibitor information
- CovInDB Inhibitor
- CI005050
- Name
- 3-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]propanoic acid
- Molecular Formula
- C21H30N4O4
- Molecular Weight
- 402.2267054 g/mol
- Structure
-
- IUPAC Name
- 3-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]propanoic acid
- InChI
- InChI=1S/C21H30N4O4/c1-2-3-4-5-6-7-8-17-9-11-19(12-10-17)29-16-18(26)15-25-23-20(22-24-25)13-14-21(27)28/h9-12H,2-8,13-16H2,1H3,(H,27,28)
- InChI Key
- NXFILQLNQSKXEG-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OCC(=O)Cn2nnc(CCC(=O)O)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
402.2267054 g/mol
Computed by RDKit
- logP
-
3.636
Computed by ALOGPS
- logS
-
-3.958
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
15
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.