N,N-dimethyl-3-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzenesulfonamide
Inhibitor information
- CovInDB Inhibitor
- CI005042
- Name
- N,N-dimethyl-3-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzenesulfonamide
- Molecular Formula
- C26H35N5O4S
- Molecular Weight
- 513.2409756 g/mol
- Structure
-
- IUPAC Name
- N,N-dimethyl-3-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzenesulfonamide
- InChI
- InChI=1S/C26H35N5O4S/c1-4-5-6-7-8-9-11-21-14-16-24(17-15-21)35-20-23(32)19-31-28-26(27-29-31)22-12-10-13-25(18-22)36(33,34)30(2)3/h10,12-18H,4-9,11,19-20H2,1-3H3
- InChI Key
- KOCXLLZBSOQSPY-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
513.2409756 g/mol
Computed by RDKit
- logP
-
5.159
Computed by ALOGPS
- logS
-
-6.051
Computed by ALOGPS
- Heavy Atom Count
-
36
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
-
15
Computed by RDKit
- Topological Polar Surface Area
-
107.28 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.