| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA52258
Max Phase: Preclinical
Molecular Formula: C18H33NO3
Molecular Weight: 311.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@]12CCC3(C)C(CCC[C@@]3([C@H](O)CCCN(C)C)O1)C2
Standard InChI: InChI=1S/C18H33NO3/c1-16-10-11-17(21-4)13-14(16)7-5-9-18(16,22-17)15(20)8-6-12-19(2)3/h14-15,20H,5-13H2,1-4H3/t14?,15-,16?,17-,18+/m1/s1
Standard InChI Key: GSPOUNBASDQSLS-GNBAHCQZSA-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 |
|---|
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: 311.47 | Molecular Weight (Monoisotopic): 311.2460 | AlogP: 2.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.93 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 9.49 | CX LogP: 2.40 | CX LogD: 0.32 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: 1.50 |
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):