4-[2-[2-oxo-3-(4-phenylphenoxy)butyl]tetrazol-5-yl]benzoic acid
Inhibitor information
- CovInDB Inhibitor
- CI005090
- Name
- 4-[2-[2-oxo-3-(4-phenylphenoxy)butyl]tetrazol-5-yl]benzoic acid
- Molecular Formula
- C24H20N4O4
- Molecular Weight
- 428.1484551 g/mol
- Structure
-
- IUPAC Name
- 4-[2-[2-oxo-3-(4-phenylphenoxy)butyl]tetrazol-5-yl]benzoic acid
- InChI
- InChI=1S/C24H20N4O4/c1-16(32-21-13-11-18(12-14-21)17-5-3-2-4-6-17)22(29)15-28-26-23(25-27-28)19-7-9-20(10-8-19)24(30)31/h2-14,16H,15H2,1H3,(H,30,31)
- InChI Key
- QYDZWEQXQBHPRJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
428.1484551 g/mol
Computed by RDKit
- logP
-
4.244
Computed by ALOGPS
- logS
-
-4.124
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
8
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.