| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA434999
Max Phase: Preclinical
Molecular Formula: C17H19ClN4O
Molecular Weight: 330.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(Cl)cc(C(=O)NC2CN3CCC2CC3)c2ncccc12
Standard InChI: InChI=1S/C17H19ClN4O/c18-13-8-12(16-11(15(13)19)2-1-5-20-16)17(23)21-14-9-22-6-3-10(14)4-7-22/h1-2,5,8,10,14H,3-4,6-7,9,19H2,(H,21,23)
Standard InChI Key: APTTVZDGFWGGHT-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: 330.82 | Molecular Weight (Monoisotopic): 330.1247 | AlogP: 2.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.96 | CX LogP: 1.36 | CX LogD: 0.69 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -0.87 |
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):