| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA348460
Max Phase: Preclinical
Molecular Formula: C11H12N2O
Molecular Weight: 188.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCc1ccnc2ccc(O)cc12
Standard InChI: InChI=1S/C11H12N2O/c12-5-3-8-4-6-13-11-2-1-9(14)7-10(8)11/h1-2,4,6-7,14H,3,5,12H2
Standard InChI Key: RRPXZQUYHTVONF-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: 188.23 | Molecular Weight (Monoisotopic): 188.0950 | AlogP: 1.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.14 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.40 | CX Basic pKa: 10.05 | CX LogP: 0.64 | CX LogD: -0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.75 | Np Likeness Score: 0.29 |
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):