| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011470
Max Phase: Preclinical
Molecular Formula: C39H52N8O2
Molecular Weight: 664.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
Standard InChI: InChI=1S/C39H52N8O2/c1-28-34(30-14-8-10-16-32(30)42-36(28)46-24-20-44(3)21-25-46)38(48)40-18-12-6-5-7-13-19-41-39(49)35-29(2)37(47-26-22-45(4)23-27-47)43-33-17-11-9-15-31(33)35/h8-11,14-17H,5-7,12-13,18-27H2,1-4H3,(H,40,48)(H,41,49)
Standard InChI Key: QDDFYHFHWWVLRP-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: 664.90 | Molecular Weight (Monoisotopic): 664.4213 | AlogP: 5.01 | #Rotatable Bonds: 12 |
| 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: 6.28 | CX LogD: 5.57 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.20 | Np Likeness Score: -0.60 |
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):