methyl 4-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzoate
Inhibitor information
- CovInDB Inhibitor
- CI005039
- Name
- methyl 4-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzoate
- Molecular Formula
- C26H32N4O4
- Molecular Weight
- 464.2423555 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzoate
- InChI
- InChI=1S/C26H32N4O4/c1-3-4-5-6-7-8-9-20-10-16-24(17-11-20)34-19-23(31)18-30-28-25(27-29-30)21-12-14-22(15-13-21)26(32)33-2/h10-17H,3-9,18-19H2,1-2H3
- InChI Key
- CYYBYDSXMFJYNM-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccc(C(=O)OC)cc3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
464.2423555 g/mol
Computed by RDKit
- logP
-
5.845
Computed by ALOGPS
- logS
-
-5.616
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
14
Computed by RDKit
- Topological Polar Surface Area
-
96.2 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.