| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1743925
Max Phase: Preclinical
Molecular Formula: C13H17ClN4O
Molecular Weight: 244.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2nc(N3CCNCC3)cnc12.Cl
Standard InChI: InChI=1S/C13H16N4O.ClH/c1-18-11-4-2-3-10-13(11)15-9-12(16-10)17-7-5-14-6-8-17;/h2-4,9,14H,5-8H2,1H3;1H
Standard InChI Key: BMOLONJZIKXASD-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: 244.30 | Molecular Weight (Monoisotopic): 244.1324 | AlogP: 1.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.28 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.74 | CX LogP: 1.31 | CX LogD: -0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -1.16 |
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):