| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA143871
Max Phase: Preclinical
Molecular Formula: C18H21ClN4O
Molecular Weight: 344.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(Cl)cc(C(=O)NC2CCN3CCCC2C3)c2ncccc12
Standard InChI: InChI=1S/C18H21ClN4O/c19-14-9-13(17-12(16(14)20)4-1-6-21-17)18(24)22-15-5-8-23-7-2-3-11(15)10-23/h1,4,6,9,11,15H,2-3,5,7-8,10,20H2,(H,22,24)
Standard InChI Key: ZXTPPBDZBKAHMV-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 344.85 | Molecular Weight (Monoisotopic): 344.1404 | AlogP: 2.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.25 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 1.46 | CX LogD: 0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.68 |
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):