1-(5-phenyltetrazol-2-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
Inhibitor information
- CovInDB Inhibitor
- CI005074
- Name
- 1-(5-phenyltetrazol-2-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
- Molecular Formula
- C24H19F3N4O3
- Molecular Weight
- 468.1409251 g/mol
- Structure
-
- IUPAC Name
- 1-(5-phenyltetrazol-2-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
- InChI
- InChI=1S/C24H19F3N4O3/c1-16(22(32)15-31-29-23(28-30-31)17-5-3-2-4-6-17)33-19-11-13-21(14-12-19)34-20-9-7-18(8-10-20)24(25,26)27/h2-14,16H,15H2,1H3
- InChI Key
- ZXEXGEMAWGFBDK-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
468.1409251 g/mol
Computed by RDKit
- logP
-
4.754
Computed by ALOGPS
- logS
-
-5.533
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
79.13 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.