| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA142687
Max Phase: Preclinical
Molecular Formula: C14H16ClN5OS
Molecular Weight: 337.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(Cl)cc(C(=O)NC2CN3CCC2CC3)c2nsnc12
Standard InChI: InChI=1S/C14H16ClN5OS/c15-9-5-8(12-13(11(9)16)19-22-18-12)14(21)17-10-6-20-3-1-7(10)2-4-20/h5,7,10H,1-4,6,16H2,(H,17,21)
Standard InChI Key: DNQOMGGYJRBLOX-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 3 (5-HT3) receptor 617 Activities
Associated Targets(non-human)
Serotonin 4 (5-HT4) receptor 2870 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 337.84 | Molecular Weight (Monoisotopic): 337.0764 | AlogP: 1.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.91 | CX LogP: 1.34 | CX LogD: 0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -1.09 |
References
| 1. Blum E, Buchheit K, Buescher H, Gamse R, Kloeppner E, Meigel H, Papageorgiou C, Waelchli R, Revesz L. (1992) Design and synthesis of novel ligands for the 5-HT3 and the 5-HT4 receptor, 2 (5): [10.1016/S0960-894X(00)80170-5] |
Source
Source(1):