| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011594
Max Phase: Preclinical
Molecular Formula: C39H64N6O13
Molecular Weight: 824.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NC[13C](=O)O
Standard InChI: InChI=1S/C39H64N6O13/c1-32-36(33-5-3-4-6-34(33)43-37(32)45-11-9-44(2)10-12-45)38(48)40-7-13-50-15-17-52-19-21-54-23-25-56-27-29-58-30-28-57-26-24-55-22-20-53-18-16-51-14-8-41-39(49)42-31-35(46)47/h3-6H,7-31H2,1-2H3,(H,40,48)(H,46,47)(H2,41,42,49)/i35+1
Standard InChI Key: RZWSWDNYRNUBMS-UORCZKMVSA-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: 824.97 | Molecular Weight (Monoisotopic): 824.4531 | AlogP: 0.56 | #Rotatable Bonds: 34 |
| Polar Surface Area: 209.97 | Molecular Species: ACID | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 7.50 | CX LogP: -2.49 | CX LogD: -2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 58 | QED Weighted: 0.07 | Np Likeness Score: -0.75 |
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):