| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA174195
Max Phase: Preclinical
Molecular Formula: C20H23ClN2O2
Molecular Weight: 358.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CN2CCC1CC2)c1cc(Cl)cc2c3c(oc12)CCCC3
Standard InChI: InChI=1S/C20H23ClN2O2/c21-13-9-15-14-3-1-2-4-18(14)25-19(15)16(10-13)20(24)22-17-11-23-7-5-12(17)6-8-23/h9-10,12,17H,1-8,11H2,(H,22,24)
Standard InChI Key: IRZRAMWZPYYODF-UHFFFAOYSA-N
Associated Targets(non-human)
Mustela putorius furo 1007 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: 358.87 | Molecular Weight (Monoisotopic): 358.1448 | AlogP: 3.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.90 | CX LogP: 3.40 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -0.54 |
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):