| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011599
Max Phase: Preclinical
Molecular Formula: C37H61N5O10
Molecular Weight: 735.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C37H61N5O10/c1-30-33(31-8-6-7-9-32(31)40-34(30)42-14-12-41(5)13-15-42)35(43)38-10-16-45-18-20-47-22-24-49-26-28-51-29-27-50-25-23-48-21-19-46-17-11-39-36(44)52-37(2,3)4/h6-9H,10-29H2,1-5H3,(H,38,43)(H,39,44)
Standard InChI Key: NODLIVGDESORFX-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: 735.92 | Molecular Weight (Monoisotopic): 735.4418 | AlogP: 2.67 | #Rotatable Bonds: 26 |
| Polar Surface Area: 151.41 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.50 | CX LogP: 2.63 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.14 | Np Likeness Score: -0.82 |
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):