| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA323208
Max Phase: Preclinical
Molecular Formula: C17H16N2O3
Molecular Weight: 296.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OC1C2CC3CC1N2CC3=O)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C17H16N2O3/c20-15-8-19-13-5-9(15)6-14(19)16(13)22-17(21)11-7-18-12-4-2-1-3-10(11)12/h1-4,7,9,13-14,16,18H,5-6,8H2
Standard InChI Key: OPCCXGXGEHABFP-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin (5-HT) receptor 68 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: 296.33 | Molecular Weight (Monoisotopic): 296.1161 | AlogP: 1.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: 5.19 | CX LogP: 2.21 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: 0.57 |
References
| 1. Rival Y, Hoffmann R, Didier B, Rybaltchenko V, Bourguignon JJ, Wermuth CG.. (1998) 5-HT3 antagonists derived from aminopyridazine-type muscarinic M1 agonists., 41 (3): [PMID:9464362] [10.1021/jm9705418] |
Source
Source(1):