1-[5-(3-chlorophenyl)tetrazol-1-yl]-3-(4-octylphenoxy)propan-2-one
Inhibitor information
- CovInDB Inhibitor
- CI005058
- Name
- 1-[5-(3-chlorophenyl)tetrazol-1-yl]-3-(4-octylphenoxy)propan-2-one
- Molecular Formula
- C24H29ClN4O2
- Molecular Weight
- 440.1979038 g/mol
- Structure
-
- IUPAC Name
- 1-[5-(3-chlorophenyl)tetrazol-1-yl]-3-(4-octylphenoxy)propan-2-one
- InChI
- InChI=1S/C24H29ClN4O2/c1-2-3-4-5-6-7-9-19-12-14-23(15-13-19)31-18-22(30)17-29-24(26-27-28-29)20-10-8-11-21(25)16-20/h8,10-16H,2-7,9,17-18H2,1H3
- InChI Key
- WTKYYPXUPQLXBZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2cccc(Cl)c2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
440.1979038 g/mol
Computed by RDKit
- logP
-
6.086
Computed by ALOGPS
- logS
-
-5.735
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
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.