methyl 4-[2-[2-oxo-3-(4-phenylphenoxy)butyl]tetrazol-5-yl]benzoate
Inhibitor information
- CovInDB Inhibitor
- CI005085
- Name
- methyl 4-[2-[2-oxo-3-(4-phenylphenoxy)butyl]tetrazol-5-yl]benzoate
- Molecular Formula
- C25H22N4O4
- Molecular Weight
- 442.1641052 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[2-[2-oxo-3-(4-phenylphenoxy)butyl]tetrazol-5-yl]benzoate
- InChI
- InChI=1S/C25H22N4O4/c1-17(33-22-14-12-19(13-15-22)18-6-4-3-5-7-18)23(30)16-29-27-24(26-28-29)20-8-10-21(11-9-20)25(31)32-2/h3-15,17H,16H2,1-2H3
- InChI Key
- UKOHSEHYLADCOC-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(-c2nnn(CC(=O)C(C)Oc3ccc(-c4ccccc4)cc3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
442.1641052 g/mol
Computed by RDKit
- logP
-
4.414
Computed by ALOGPS
- logS
-
-5.314
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
96.2 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.