ID: ALA1169567
Chembl Id: CHEMBL1169567
Cas Number: 120666-79-7
PubChem CID: 129241
Max Phase: Preclinical
Molecular Formula: C14H15NO3
Molecular Weight: 245.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1OC2(c3ccccc3)CCCCCN1C2=O
Standard InChI: InChI=1S/C14H15NO3/c16-12-14(11-7-3-1-4-8-11)9-5-2-6-10-15(12)13(17)18-14/h1,3-4,7-8H,2,5-6,9-10H2
Standard InChI Key: JHTPNSZLWPWZLV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 245.28 | Molecular Weight (Monoisotopic): 245.1052 | AlogP: 2.43 | #Rotatable Bonds: 1 |
| 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: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: 0.19 |
| 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, 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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