| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431040
Max Phase: Preclinical
Molecular Formula: C23H30ClN3O4
Molecular Weight: 411.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c2ccccc12.Cl
Standard InChI: InChI=1S/C23H29N3O4.ClH/c1-29-20-10-11-21(18-8-3-2-7-17(18)20)30-16-13-24-12-4-5-14-26-22(27)19-9-6-15-25(19)23(26)28;/h2-3,7-8,10-11,19,24H,4-6,9,12-16H2,1H3;1H
Standard InChI Key: FTTPDSPOIZYHBW-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 7 (5-HT7) receptor 811 Activities
Serotonin 4 (5-HT4) receptor 653 Activities
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Serotonin 3a (5-HT3a) receptor 173 Activities
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Serotonin 2a (5-HT2a) receptor 3540 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 1a (5-HT1a) receptor 8655 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: 411.50 | Molecular Weight (Monoisotopic): 411.2158 | AlogP: 3.02 | #Rotatable Bonds: 10 |
| Polar Surface Area: 71.11 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 9.44 | CX LogP: 2.30 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -0.59 |
References
| 1. Valhondo M, Marco I, Martín-Fontecha M, Vázquez-Villa H, Ramos JA, Berkels R, Lauterbach T, Benhamú B, López-Rodríguez ML.. (2013) New serotonin 5-HT1A receptor agonists endowed with antinociceptive activity in vivo., 56 (20): [PMID:24050112] [10.1021/jm400766k] |
Source
Source(1):