ID: ALA38675
Chembl Id: CHEMBL38675
PubChem CID: 14763631
Max Phase: Preclinical
Molecular Formula: C13H14N2O2
Molecular Weight: 230.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC2(c3ccccc3)CCCCN1C2=O
Standard InChI: InChI=1S/C13H14N2O2/c16-11-13(10-6-2-1-3-7-10)8-4-5-9-15(11)12(17)14-13/h1-3,6-7H,4-5,8-9H2,(H,14,17)
Standard InChI Key: YUDLGDMAPKBPAF-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: 230.27 | Molecular Weight (Monoisotopic): 230.1055 | AlogP: 1.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.01 | CX Basic pKa: ┄ | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -0.52 |
| 1. Brown ML, Zha CC, Van Dyke CC, Brown GB, Brouillette WJ.. (1999) Comparative molecular field analysis of hydantoin binding to the neuronal voltage-dependent sodium channel., 42 (9): [PMID:10229624] [10.1021/jm980556l] |
| 2. Brown ML, Zha CC, Van Dyke CC, Brown GB, Brouillette WJ.. (1999) Comparative molecular field analysis of hydantoin binding to the neuronal voltage-dependent sodium channel., 42 (9): [PMID:10229624] [10.1021/jm980556l] |
| 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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