| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085040
Max Phase: Preclinical
Molecular Formula: C19H24ClNO3
Molecular Weight: 349.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2
Standard InChI: InChI=1S/C19H24ClNO3/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(22)23-15-8-13-4-5-14(9-15)21(13)3/h6-7,13-15H,4-5,8-10H2,1-3H3/t13-,14+,15+
Standard InChI Key: GNXREEBVGSIBJO-FICVDOATSA-N
Associated Targets(Human)
Serotonin 3 (5-HT3) receptor 617 Activities
Associated Targets(non-human)
Serotonin 3 (5-HT3) receptor 1834 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 349.86 | Molecular Weight (Monoisotopic): 349.1445 | AlogP: 3.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.77 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.31 | CX LogP: 3.71 | CX LogD: 1.80 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: 0.43 |
References
| 1. Robertson DW, Lacefield WB, Bloomquist W, Pfeifer W, Simon RL, Cohen ML.. (1992) Zatosetron, a potent, selective, and long-acting 5HT3 receptor antagonist: synthesis and structure-activity relationships., 35 (2): [PMID:1732548] [10.1021/jm00080a016] |
| 2. Maksay G, Nemes P, Bíró T.. (2004) Synthesis of tropeines and allosteric modulation of ionotropic glycine receptors., 47 (25): [PMID:15566307] [10.1021/jm040814g] |
Source
Source(1):