| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011597
Max Phase: Preclinical
Molecular Formula: C29H45N5O3
Molecular Weight: 511.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C29H45N5O3/c1-22-25(23-14-10-11-15-24(23)32-26(22)34-20-18-33(5)19-21-34)27(35)30-16-12-8-6-7-9-13-17-31-28(36)37-29(2,3)4/h10-11,14-15H,6-9,12-13,16-21H2,1-5H3,(H,30,35)(H,31,36)
Standard InChI Key: MDTICLULVWNTBA-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: 511.71 | Molecular Weight (Monoisotopic): 511.3522 | AlogP: 4.89 | #Rotatable Bonds: 11 |
| Polar Surface Area: 86.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.50 | CX LogP: 5.32 | CX LogD: 4.97 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: -0.95 |
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):