ID: ALA39810
Chembl Id: CHEMBL39810
PubChem CID: 12625074
Max Phase: Preclinical
Molecular Formula: C14H18N2O2
Molecular Weight: 246.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC1(c2ccccc2)NC(=O)N(C)C1=O
Standard InChI: InChI=1S/C14H18N2O2/c1-3-4-10-14(11-8-6-5-7-9-11)12(17)16(2)13(18)15-14/h5-9H,3-4,10H2,1-2H3,(H,15,18)
Standard InChI Key: OGQRHFRWZYUNEG-UHFFFAOYSA-N
| 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: 246.31 | Molecular Weight (Monoisotopic): 246.1368 | AlogP: 2.25 | #Rotatable Bonds: 4 |
| 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: 11.22 | CX Basic pKa: ┄ | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -0.47 |
| 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. 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] |
| 3. Zha C, Brown GB, Brouillette WJ.. (2014) A highly predictive 3D-QSAR model for binding to the voltage-gated sodium channel: design of potent new ligands., 22 (1): [PMID:24332655] [10.1016/j.bmc.2013.11.049] |
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