methyl 4-[2-[3-(4-octylphenoxy)-2-oxo-butyl]tetrazol-5-yl]benzoate
Inhibitor information
- CovInDB Inhibitor
- CI005081
- Name
- methyl 4-[2-[3-(4-octylphenoxy)-2-oxo-butyl]tetrazol-5-yl]benzoate
- Molecular Formula
- C27H34N4O4
- Molecular Weight
- 478.2580056 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[2-[3-(4-octylphenoxy)-2-oxo-butyl]tetrazol-5-yl]benzoate
- InChI
- InChI=1S/C27H34N4O4/c1-4-5-6-7-8-9-10-21-11-17-24(18-12-21)35-20(2)25(32)19-31-29-26(28-30-31)22-13-15-23(16-14-22)27(33)34-3/h11-18,20H,4-10,19H2,1-3H3
- InChI Key
- BTFWAZWQOMDIFS-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OC(C)C(=O)Cn2nnc(-c3ccc(C(=O)OC)cc3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
478.2580056 g/mol
Computed by RDKit
- logP
-
5.98
Computed by ALOGPS
- logS
-
-5.847
Computed by ALOGPS
- Heavy Atom Count
-
35
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.