| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114119
Max Phase: Preclinical
Molecular Formula: C18H20F4N4O2
Molecular Weight: 400.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C2COCC1CC(NC(=O)c1cn([C@@H](F)C(F)(F)F)c3ncccc13)C2
Standard InChI: InChI=1S/C18H20F4N4O2/c1-25-11-5-10(6-12(25)9-28-8-11)24-16(27)14-7-26(17(19)18(20,21)22)15-13(14)3-2-4-23-15/h2-4,7,10-12,17H,5-6,8-9H2,1H3,(H,24,27)/t10?,11?,12?,17-/m1/s1
Standard InChI Key: UNGRTRDQFJALMZ-AIOJMCOCSA-N
Associated Targets(Human)
Serotonin 3a (5-HT3a) receptor 3366 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: 400.38 | Molecular Weight (Monoisotopic): 400.1522 | AlogP: 2.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.87 | CX LogP: 1.80 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.81 | Np Likeness Score: -0.96 |
References
| 1. (2016) 5-HT3 receptor antagonists, |
Source
Source(1):