1-(4-octylphenoxy)-3-[5-(2-thienyl)tetrazol-2-yl]propan-2-one
Inhibitor information
- CovInDB Inhibitor
- CI005046
- Name
- 1-(4-octylphenoxy)-3-[5-(2-thienyl)tetrazol-2-yl]propan-2-one
- Molecular Formula
- C22H28N4O2S
- Molecular Weight
- 412.1932971 g/mol
- Structure
-
- IUPAC Name
- 1-(4-octylphenoxy)-3-[5-(2-thienyl)tetrazol-2-yl]propan-2-one
- InChI
- InChI=1S/C22H28N4O2S/c1-2-3-4-5-6-7-9-18-11-13-20(14-12-18)28-17-19(27)16-26-24-22(23-25-26)21-10-8-15-29-21/h8,10-15H,2-7,9,16-17H2,1H3
- InChI Key
- ADXCTYKCGLBHHD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccs3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
412.1932971 g/mol
Computed by RDKit
- logP
-
5.644
Computed by ALOGPS
- logS
-
-5.916
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
13
Computed by RDKit
- Topological Polar Surface Area
-
69.9 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.