| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011590
Max Phase: Preclinical
Molecular Formula: C37H48N6O
Molecular Weight: 592.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
Standard InChI: InChI=1S/C37H48N6O/c1-27-34(28-15-7-10-18-31(28)41-36(27)43-25-23-42(2)24-26-43)37(44)39-22-14-6-4-3-5-13-21-38-35-29-16-8-11-19-32(29)40-33-20-12-9-17-30(33)35/h7-8,10-11,15-16,18-19H,3-6,9,12-14,17,20-26H2,1-2H3,(H,38,40)(H,39,44)
Standard InChI Key: JAHLECOUHIQGMD-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: 592.83 | Molecular Weight (Monoisotopic): 592.3890 | AlogP: 6.90 | #Rotatable Bonds: 12 |
| Polar Surface Area: 73.39 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 7.38 | CX LogD: 5.69 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.17 | Np Likeness Score: -0.87 |
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):