| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1743966
Max Phase: Preclinical
Molecular Formula: C19H18ClF3N4S
Molecular Weight: 390.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.FC(F)(F)c1ccc2nc(N3CCNCC3)c(Sc3ccccc3)nc2c1
Standard InChI: InChI=1S/C19H17F3N4S.ClH/c20-19(21,22)13-6-7-15-16(12-13)25-18(27-14-4-2-1-3-5-14)17(24-15)26-10-8-23-9-11-26;/h1-7,12,23H,8-11H2;1H
Standard InChI Key: NQXYIFMEVZWYHH-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin (5-HT) receptor 353 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin transporter 6087 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: 390.43 | Molecular Weight (Monoisotopic): 390.1126 | AlogP: 4.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.05 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.72 | CX LogP: 5.13 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.54 |
References
| 1. Lumma WC, Hartman RD, Saari WS, Engelhardt EL, Lotti VJ, Stone CA.. (1981) Piperazinylquinoxalines with central serotoninmimetic activity., 24 (1): [PMID:6451700] [10.1021/jm00133a019] |
Source
Source(1):