4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid
Inhibitor information
- CovInDB Inhibitor
- CI005089
- Name
- 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid
- Molecular Formula
- C25H19F3N4O5
- Molecular Weight
- 512.1307544 g/mol
- Structure
-
- IUPAC Name
- 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid
- InChI
- InChI=1S/C25H19F3N4O5/c1-15(22(33)14-32-30-23(29-31-32)16-2-4-17(5-3-16)24(34)35)36-19-10-12-21(13-11-19)37-20-8-6-18(7-9-20)25(26,27)28/h2-13,15H,14H2,1H3,(H,34,35)
- InChI Key
- AOTCZRBBVXLRAB-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
512.1307544 g/mol
Computed by RDKit
- logP
-
4.664
Computed by ALOGPS
- logS
-
-4.51
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
116.43 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.