| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011598
Max Phase: Preclinical
Molecular Formula: C27H41N5O5
Molecular Weight: 515.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C27H41N5O5/c1-20-23(21-8-6-7-9-22(21)30-24(20)32-14-12-31(5)13-15-32)25(33)28-10-16-35-18-19-36-17-11-29-26(34)37-27(2,3)4/h6-9H,10-19H2,1-5H3,(H,28,33)(H,29,34)
Standard InChI Key: NCRXNBZLAOHEGG-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: 515.66 | Molecular Weight (Monoisotopic): 515.3108 | AlogP: 2.58 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.26 | 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: 7.50 | CX LogP: 2.87 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: -1.16 |
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):