| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011591
Max Phase: Preclinical
Molecular Formula: C26H38N6O4
Molecular Weight: 498.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)NC[13C](=O)O
Standard InChI: InChI=1S/C26H38N6O4/c1-19-23(20-10-6-7-11-21(20)30-24(19)32-16-14-31(2)15-17-32)25(35)27-12-8-4-3-5-9-13-28-26(36)29-18-22(33)34/h6-7,10-11H,3-5,8-9,12-18H2,1-2H3,(H,27,35)(H,33,34)(H2,28,29,36)/i22+1
Standard InChI Key: WAXMULZSNYUPJB-ZVDSADNZSA-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: 498.63 | Molecular Weight (Monoisotopic): 498.2955 | AlogP: 2.36 | #Rotatable Bonds: 12 |
| Polar Surface Area: 126.90 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.97 | CX Basic pKa: 7.50 | CX LogP: -0.14 | CX LogD: -0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -0.99 |
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):