| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA171518
Max Phase: Preclinical
Molecular Formula: C20H25ClN2O2
Molecular Weight: 360.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CN2CCC1CC2)c1cc(Cl)cc2c1OC1CCCC2C1
Standard InChI: InChI=1S/C20H25ClN2O2/c21-14-9-16-13-2-1-3-15(8-13)25-19(16)17(10-14)20(24)22-18-11-23-6-4-12(18)5-7-23/h9-10,12-13,15,18H,1-8,11H2,(H,22,24)
Standard InChI Key: ZIAMDRHEQRSMSY-UHFFFAOYSA-N
Associated Targets(non-human)
Mustela putorius furo 1007 Activities
Serotonin 3 (5-HT3) receptor 1834 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 360.89 | Molecular Weight (Monoisotopic): 360.1605 | AlogP: 3.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 7.75 | CX LogP: 3.12 | CX LogD: 2.61 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: 0.15 |
References
| 1. Youssefyeh RD, Campbell HF, Airey JE, Klein S, Schnapper M, Powers M, Woodward R, Rodriguez W, Golec S, Studt W.. (1992) Development of high-affinity 5-HT3 receptor antagonists. 2. Two novel tricyclic benzamides., 35 (5): [PMID:1548679] [10.1021/jm00083a015] |
Source
Source(1):