| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA358853
Max Phase: Preclinical
Molecular Formula: C12H17NO
Molecular Weight: 191.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCC1CCCc2ccc(O)cc21
Standard InChI: InChI=1S/C12H17NO/c13-7-6-10-3-1-2-9-4-5-11(14)8-12(9)10/h4-5,8,10,14H,1-3,6-7,13H2
Standard InChI Key: ZUYNLEPNQXVMKO-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 3 (5-HT3) receptor 617 Activities
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: 191.27 | Molecular Weight (Monoisotopic): 191.1310 | AlogP: 2.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.53 | CX Basic pKa: 9.87 | CX LogP: 1.86 | CX LogD: -0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.75 | Np Likeness Score: 0.96 |
References
| 1. Blum E, Buchheit K, Buescher H, Gamse R, Kloeppner E, Meigel H, Papageorgiou C, Waelchli R, Revesz L. (1992) Design and synthesis of novel ligands for the 5-HT3 and the 5-HT4 receptor, 2 (5): [10.1016/S0960-894X(00)80170-5] |
Source
Source(1):