| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011588
Max Phase: Preclinical
Molecular Formula: C52H78N8O11
Molecular Weight: 991.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
Standard InChI: InChI=1S/C52H78N8O11/c1-41-47(43-9-5-7-11-45(43)55-49(41)59-19-15-57(3)16-20-59)51(61)53-13-23-63-25-27-65-29-31-67-33-35-69-37-39-71-40-38-70-36-34-68-32-30-66-28-26-64-24-14-54-52(62)48-42(2)50(60-21-17-58(4)18-22-60)56-46-12-8-6-10-44(46)48/h5-12H,13-40H2,1-4H3,(H,53,61)(H,54,62)
Standard InChI Key: JQLTWKBKUQSAIX-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: 991.24 | Molecular Weight (Monoisotopic): 990.5790 | AlogP: 3.21 | #Rotatable Bonds: 34 |
| Polar Surface Area: 180.01 | Molecular Species: NEUTRAL | HBA: 17 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.80 | CX LogP: 3.94 | CX LogD: 3.23 |
| Aromatic Rings: 4 | Heavy Atoms: 71 | QED Weighted: 0.07 | Np Likeness Score: -0.52 |
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):