| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011596
Max Phase: Preclinical
Molecular Formula: C28H43N5O3
Molecular Weight: 497.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C28H43N5O3/c1-21-24(22-13-9-10-14-23(22)31-25(21)33-19-17-32(5)18-20-33)26(34)29-15-11-7-6-8-12-16-30-27(35)36-28(2,3)4/h9-10,13-14H,6-8,11-12,15-20H2,1-5H3,(H,29,34)(H,30,35)
Standard InChI Key: PWYWGJDVCMKQQI-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 3a (5-HT3a) receptor 173 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: 497.68 | Molecular Weight (Monoisotopic): 497.3366 | AlogP: 4.50 | #Rotatable Bonds: 10 |
| Polar Surface Area: 86.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.50 | CX LogP: 4.87 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -0.97 |
References
| 1. Cappelli A, Manini M, Paolino M, Gallelli A, Anzini M, Mennuni L, Del Cadia M, De Rienzo F, Menziani MC, Vomero S.. (2011) Bivalent Ligands for the Serotonin 5-HT3 Receptor., 2 (8): [PMID:24900351] [10.1021/ml2000388] |
Source
Source(1):