| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA159466
Max Phase: Preclinical
Molecular Formula: C18H21N3OS
Molecular Weight: 327.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2sccc21
Standard InChI: InChI=1S/C18H21N3OS/c22-16-11-14(12-17-15(16)4-10-23-17)13-20-6-8-21(9-7-20)18-3-1-2-5-19-18/h1-5,10,14H,6-9,11-13H2
Standard InChI Key: JCHGHOIRBKRLFX-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 2c (5-HT2c) receptor 11471 Activities
Associated Targets(non-human)
Serotonin 2a (5-HT2a) receptor 3540 Activities
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Serotonin 2b (5-HT2b) receptor 321 Activities
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Serotonin receptor 2a and 2b (5HT2A and 5HT2B) 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 162 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: 327.45 | Molecular Weight (Monoisotopic): 327.1405 | AlogP: 2.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.21 | CX LogP: 2.95 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -1.88 |
References
| 1. Brea J, Rodrigo J, Carrieri A, Sanz F, Cadavid MI, Enguix MJ, Villazón M, Mengod G, Caro Y, Masaguer CF, Raviña E, Centeno NB, Carotti A, Loza MI.. (2002) New serotonin 5-HT(2A), 5-HT(2B), and 5-HT(2C) receptor antagonists: synthesis, pharmacology, 3D-QSAR, and molecular modeling of (aminoalkyl)benzo and heterocycloalkanones., 45 (1): [PMID:11754579] [10.1021/jm011014y] |
Source
Source(1):