| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA10438
Max Phase: Preclinical
Molecular Formula: C16H19NO3
Molecular Weight: 273.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C12COC(c3ccc(C#N)cc3)(OC1)OC2
Standard InChI: InChI=1S/C16H19NO3/c1-14(2,3)15-9-18-16(19-10-15,20-11-15)13-6-4-12(8-17)5-7-13/h4-7H,9-11H2,1-3H3
Standard InChI Key: SRTDSGMDDPOYGJ-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus (284745 Activities)
Gabrg1 GABA receptor gamma-1 subunit (26 Activities)
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Gabra5 GABA-A receptor; anion channel (216 Activities)
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Musca domestica (713 Activities)
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Molecule Features
| Natural Product: No | 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: 273.33 | Molecular Weight (Monoisotopic): 273.1365 | AlogP: 2.78 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 0.20 |
References
| 1. Palmer CJ, Cole LM, Carida JE.. (1988) (+/-)-4-tert-butyl-3-cyano-1-(4-ethynylphenyl)-2,6,7-trioxabi cyclo[2.2.2]octane: synthesis of a remarkably potent GABAA receptor antagonist., 31 (6): [PMID:2836586] [10.1021/jm00401a002] |
| 2. Lamberth C.. (2009) Alkyne chemistry in crop protection., 17 (12): [PMID:19059785] [10.1016/j.bmc.2008.11.037] |
Source
Source(1):