| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ETHYL BENZOATE
ID: ALA510714
Max Phase: Preclinical
Molecular Formula: C9H10O2
Molecular Weight: 150.18
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ethyl Benzoate
Synonyms from Alternative Forms(1):
Canonical SMILES: CCOC(=O)c1ccccc1
Standard InChI: InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Standard InChI Key: MTZQAGJQAFMTAQ-UHFFFAOYSA-N
Associated Targets(Human)
Glycogen synthase kinase-3 beta 11785 Activities
Associated Targets(non-human)
Thrips tabaci 33 Activities
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Thrips obscuratus 68 Activities
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Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 150.18 | Molecular Weight (Monoisotopic): 150.0681 | AlogP: 1.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.60 | Np Likeness Score: -0.52 |
References
| 1. Pérez-Garrido A, Morales Helguera A, Abellán Guillén A, Cordeiro MN, Garrido Escudero A.. (2009) Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins., 17 (2): [PMID:19056282] [10.1016/j.bmc.2008.11.040] |
| 2. Perez DI, Conde S, Pérez C, Gil C, Simon D, Wandosell F, Moreno FJ, Gelpí JL, Luque FJ, Martínez A.. (2009) Thienylhalomethylketones: Irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools., 17 (19): [PMID:19747834] [10.1016/j.bmc.2009.08.042] |
| 3. Teulon DA, Davidson MM, Hedderley DI, James DE, Fletcher CD, Larsen L, Green VC, Perry NB.. (2007) 4-pyridyl carbonyl and related compounds as thrips lures: effectiveness for onion thrips and new zealand flower thrips in field experiments., 55 (15): [PMID:17602496] [10.1021/jf070389a] |
| 4. Sun Y, Li Z, Yan X, Wang L, Meng F. (2009) Study on the quantitative structuretoxicity relationships of benzoic acid derivatives in rats via oral LD50, 18 (9): [10.1007/s00044-009-9162-3] |
| 5. PubChem BioAssay data set, |
| 6. Schäfer A, Burstein ES, Olsson R.. (2014) Bexarotene prodrugs: targeting through cleavage by NQO1 (DT-diaphorase)., 24 (8): [PMID:24666648] [10.1016/j.bmcl.2014.03.003] |
| 7. Stéen EJL, Nyberg N, Lehel S, Andersen VL, Di Pilato P, Knudsen GM, Kristensen JL, Herth MM.. (2017) Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4): Evaluation and comparison to existing practices., 27 (2): [PMID:27908763] [10.1016/j.bmcl.2016.11.048] |
Source
Source(2):