1-[5-(4-chlorophenyl)tetrazol-2-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
Inhibitor information
- CovInDB Inhibitor
- CI005079
- Name
- 1-[5-(4-chlorophenyl)tetrazol-2-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
- Molecular Formula
- C24H18ClF3N4O3
- Molecular Weight
- 502.1019528 g/mol
- Structure
-
- IUPAC Name
- 1-[5-(4-chlorophenyl)tetrazol-2-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
- InChI
- InChI=1S/C24H18ClF3N4O3/c1-15(22(33)14-32-30-23(29-31-32)16-2-6-18(25)7-3-16)34-19-10-12-21(13-11-19)35-20-8-4-17(5-9-20)24(26,27)28/h2-13,15H,14H2,1H3
- InChI Key
- XHNGKMCCAHBGKQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
502.1019528 g/mol
Computed by RDKit
- logP
-
5.327
Computed by ALOGPS
- logS
-
-6.003
Computed by ALOGPS
- Heavy Atom Count
-
35
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.