| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1743614
Max Phase: Preclinical
Molecular Formula: C16H24ClN5O
Molecular Weight: 301.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCn1c(=O)c(N2CCNCC2)nc2ccccc21.Cl
Standard InChI: InChI=1S/C16H23N5O.ClH/c1-19(2)11-12-21-14-6-4-3-5-13(14)18-15(16(21)22)20-9-7-17-8-10-20;/h3-6,17H,7-12H2,1-2H3;1H
Standard InChI Key: KZSRHQMQVMZTPS-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 |
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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: 301.39 | Molecular Weight (Monoisotopic): 301.1903 | AlogP: 0.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.40 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.87 | CX LogP: 0.27 | CX LogD: -1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -1.57 |
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):