| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA55922
Max Phase: Preclinical
Molecular Formula: C13H22O3
Molecular Weight: 226.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@]12CCC3(C)C(CCC[C@@]3(CO)O1)C2
Standard InChI: InChI=1S/C13H22O3/c1-11-6-7-13(15-2)8-10(11)4-3-5-12(11,9-14)16-13/h10,14H,3-9H2,1-2H3/t10?,11?,12-,13+/m0/s1
Standard InChI Key: ZPXJFNYNIFVWHG-IFWUJCSASA-N
Associated Targets(Human)
SCN1A Tclin Sodium channel alpha subunits; brain (Types I, II, III) (374 Activities)
Associated Targets(non-human)
Scn2a Sodium channel alpha subunits; brain (Types I, II, III) (344 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 226.32 | Molecular Weight (Monoisotopic): 226.1569 | AlogP: 2.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: 2.43 |
References
| 1. Schow S, Rossignol D, Lund A, Schnee M. (1997) Batrachotoxin binding site antagonists, 7 (2): [10.1016/S0960-894X(96)00596-3] |
Source
Source(1):