| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA576046
Max Phase: Preclinical
Molecular Formula: C20H21FN6
Molecular Weight: 364.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc2c(c1)nc(N1CCN(CCn3ccnc3)CC1)c1cccn12
Standard InChI: InChI=1S/C20H21FN6/c21-16-3-4-18-17(14-16)23-20(19-2-1-6-27(18)19)26-12-10-24(11-13-26)8-9-25-7-5-22-15-25/h1-7,14-15H,8-13H2
Standard InChI Key: ASQVLAWCAVGHRV-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: 364.43 | Molecular Weight (Monoisotopic): 364.1812 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.76 | CX LogP: 2.40 | CX LogD: 1.88 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -2.08 |
References
| 1. Butini S, Budriesi R, Hamon M, Morelli E, Gemma S, Brindisi M, Borrelli G, Novellino E, Fiorini I, Ioan P, Chiarini A, Cagnotto A, Mennini T, Fracasso C, Caccia S, Campiani G.. (2009) Novel, potent, and selective quinoxaline-based 5-HT(3) receptor ligands. 1. Further structure-activity relationships and pharmacological characterization., 52 (21): [PMID:19831400] [10.1021/jm901126m] |
Source
Source(1):