1-(5-benzyltetrazol-2-yl)-3-(4-octylphenoxy)propan-2-one
Inhibitor information
- CovInDB Inhibitor
- CI005047
- Name
- 1-(5-benzyltetrazol-2-yl)-3-(4-octylphenoxy)propan-2-one
- Molecular Formula
- C25H32N4O2
- Molecular Weight
- 420.2525263 g/mol
- Structure
-
- IUPAC Name
- 1-(5-benzyltetrazol-2-yl)-3-(4-octylphenoxy)propan-2-one
- InChI
- InChI=1S/C25H32N4O2/c1-2-3-4-5-6-8-11-21-14-16-24(17-15-21)31-20-23(30)19-29-27-25(26-28-29)18-22-12-9-7-10-13-22/h7,9-10,12-17H,2-6,8,11,18-20H2,1H3
- InChI Key
- MHJKZWKWGBUIAG-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OCC(=O)Cn2nnc(Cc3ccccc3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
420.2525263 g/mol
Computed by RDKit
- logP
-
5.472
Computed by ALOGPS
- logS
-
-5.178
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
-
14
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.