| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA41096
Max Phase: Preclinical
Molecular Formula: C18H21FN2O2
Molecular Weight: 316.38
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): SDZ-206-830
Synonyms from Alternative Forms(1):
Canonical SMILES: CN1C2CCC1CC(OC(=O)c1cn(C)c3ccc(F)cc13)C2
Standard InChI: InChI=1S/C18H21FN2O2/c1-20-10-16(15-7-11(19)3-6-17(15)20)18(22)23-14-8-12-4-5-13(9-14)21(12)2/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3
Standard InChI Key: SSPZOVZLPLIADA-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 3 receptor (5HT3) 84 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: 316.38 | Molecular Weight (Monoisotopic): 316.1587 | AlogP: 3.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.47 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 2.99 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.29 |
References
| 1. Hibert MF, Hoffmann R, Miller RC, Carr AA.. (1990) Conformation-activity relationship study of 5-HT3 receptor antagonists and a definition of a model for this receptor site., 33 (6): [PMID:2342053] [10.1021/jm00168a011] |
Source
Source(1):