ID: ALA41666
Chembl Id: CHEMBL41666
PubChem CID: 12488718
Max Phase: Preclinical
Molecular Formula: C12H13NO3
Molecular Weight: 219.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1(c2ccccc2)OC(=O)N(C)C1=O
Standard InChI: InChI=1S/C12H13NO3/c1-3-12(9-7-5-4-6-8-9)10(14)13(2)11(15)16-12/h4-8H,3H2,1-2H3
Standard InChI Key: BWNMMRKYEBCJHN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 219.24 | Molecular Weight (Monoisotopic): 219.0895 | AlogP: 1.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.61 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: 0.10 |
| 1. Brouillette WJ, Grunewald GL, Brown GB, DeLorey TM, Akhtar MS, Liang G.. (1989) Sodium channel binding and anticonvulsant activities for the enantiomers of a bicyclic 2,4-oxazolidinedione and monocyclic models., 32 (7): [PMID:2544727] [10.1021/jm00127a029] |
| 2. Brouillette WJ, Brown GB, DeLorey TM, Shirali SS, Grunewald GL.. (1988) Anticonvulsant activities of phenyl-substituted bicyclic 2,4-oxazolidinediones and monocyclic models. Comparison with binding to the neuronal voltage-dependent sodium channel., 31 (11): [PMID:2846842] [10.1021/jm00119a025] |
| 3. Brouillette WJ, Jestkov VP, Brown ML, Akhtar MS, DeLorey TM, Brown GB.. (1994) Bicyclic hydantoins with a bridgehead nitrogen. Comparison of anticonvulsant activities with binding to the neuronal voltage-dependent sodium channel., 37 (20): [PMID:7932556] [10.1021/jm00046a013] |
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