| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1744019
Max Phase: Preclinical
Molecular Formula: C12H13Cl3N4
Molecular Weight: 283.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Clc1cc2ncc(N3CCNCC3)nc2cc1Cl
Standard InChI: InChI=1S/C12H12Cl2N4.ClH/c13-8-5-10-11(6-9(8)14)17-12(7-16-10)18-3-1-15-2-4-18;/h5-7,15H,1-4H2;1H
Standard InChI Key: XNYYUSLPAOBHAO-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin (5-HT) receptor 353 Activities
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 |
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Properties
| Molecular Weight: 283.16 | Molecular Weight (Monoisotopic): 282.0439 | AlogP: 2.35 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.05 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 2.67 | CX LogD: 1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -1.56 |
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):