| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011471
Max Phase: Preclinical
Molecular Formula: C40H54N8O2
Molecular Weight: 678.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
Standard InChI: InChI=1S/C40H54N8O2/c1-29-35(31-15-9-11-17-33(31)43-37(29)47-25-21-45(3)22-26-47)39(49)41-19-13-7-5-6-8-14-20-42-40(50)36-30(2)38(48-27-23-46(4)24-28-48)44-34-18-12-10-16-32(34)36/h9-12,15-18H,5-8,13-14,19-28H2,1-4H3,(H,41,49)(H,42,50)
Standard InChI Key: FMIJNFTZRSVGEY-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: 678.93 | Molecular Weight (Monoisotopic): 678.4370 | AlogP: 5.40 | #Rotatable Bonds: 13 |
| Polar Surface Area: 96.94 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.80 | CX LogP: 6.72 | CX LogD: 6.01 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.18 | Np Likeness Score: -0.58 |
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):