| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011469
Max Phase: Preclinical
Molecular Formula: C38H50N8O2
Molecular Weight: 650.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
Standard InChI: InChI=1S/C38H50N8O2/c1-27-33(29-13-7-9-15-31(29)41-35(27)45-23-19-43(3)20-24-45)37(47)39-17-11-5-6-12-18-40-38(48)34-28(2)36(46-25-21-44(4)22-26-46)42-32-16-10-8-14-30(32)34/h7-10,13-16H,5-6,11-12,17-26H2,1-4H3,(H,39,47)(H,40,48)
Standard InChI Key: KSCRMMICZJKBQC-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: 650.87 | Molecular Weight (Monoisotopic): 650.4057 | AlogP: 4.62 | #Rotatable Bonds: 11 |
| Polar Surface Area: 96.94 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.80 | CX LogP: 5.83 | CX LogD: 5.12 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.23 | Np Likeness Score: -0.61 |
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):