| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011586
Max Phase: Preclinical
Molecular Formula: C38H50N8O4
Molecular Weight: 682.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
Standard InChI: InChI=1S/C38H50N8O4/c1-27-33(29-9-5-7-11-31(29)41-35(27)45-19-15-43(3)16-20-45)37(47)39-13-23-49-25-26-50-24-14-40-38(48)34-28(2)36(46-21-17-44(4)18-22-46)42-32-12-8-6-10-30(32)34/h5-12H,13-26H2,1-4H3,(H,39,47)(H,40,48)
Standard InChI Key: DGHBTCQWEPIPBD-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: 682.87 | Molecular Weight (Monoisotopic): 682.3955 | AlogP: 3.10 | #Rotatable Bonds: 13 |
| Polar Surface Area: 115.40 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.80 | CX LogP: 4.27 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.20 | Np Likeness Score: -0.74 |
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):