4-[2-[3-[4-(4-fluorophenoxy)phenoxy]-2-oxo-butyl]tetrazol-5-yl]benzoic acid
Inhibitor information
- CovInDB Inhibitor
- CI005087
- Name
- 4-[2-[3-[4-(4-fluorophenoxy)phenoxy]-2-oxo-butyl]tetrazol-5-yl]benzoic acid
- Molecular Formula
- C24H19FN4O5
- Molecular Weight
- 462.1339479 g/mol
- Structure
-
- IUPAC Name
- 4-[2-[3-[4-(4-fluorophenoxy)phenoxy]-2-oxo-butyl]tetrazol-5-yl]benzoic acid
- InChI
- InChI=1S/C24H19FN4O5/c1-15(33-19-10-12-21(13-11-19)34-20-8-6-18(25)7-9-20)22(30)14-29-27-23(26-28-29)16-2-4-17(5-3-16)24(31)32/h2-13,15H,14H2,1H3,(H,31,32)
- InChI Key
- MERVXKCDPWAYRT-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
462.1339479 g/mol
Computed by RDKit
- logP
-
4.192
Computed by ALOGPS
- logS
-
-4.291
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
116.43 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.