methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate
Inhibitor information
- CovInDB Inhibitor
- CI005084
- Name
- methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate
- Molecular Formula
- C26H21F3N4O5
- Molecular Weight
- 526.1464044 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate
- InChI
- InChI=1S/C26H21F3N4O5/c1-16(23(34)15-33-31-24(30-32-33)17-3-5-18(6-4-17)25(35)36-2)37-20-11-13-22(14-12-20)38-21-9-7-19(8-10-21)26(27,28)29/h3-14,16H,15H2,1-2H3
- InChI Key
- SULUDXZULHYRDX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(-c2nnn(CC(=O)C(C)Oc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
526.1464044 g/mol
Computed by RDKit
- logP
-
4.803
Computed by ALOGPS
- logS
-
-5.496
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
105.43 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.