| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA337591
Max Phase: Preclinical
Molecular Formula: C17H20N2O2
Molecular Weight: 284.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC1CC2CCC(C1)N2)c1c[nH]c2cc(O)ccc12
Standard InChI: InChI=1S/C17H20N2O2/c20-13-3-4-14-15(9-18-16(14)8-13)17(21)7-10-5-11-1-2-12(6-10)19-11/h3-4,8-12,18-20H,1-2,5-7H2
Standard InChI Key: IEUXRHDPSSNADT-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: 284.36 | Molecular Weight (Monoisotopic): 284.1525 | AlogP: 2.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.12 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: 11.25 | CX LogP: 0.95 | CX LogD: -0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: 0.75 |
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):