| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431041
Max Phase: Preclinical
Molecular Formula: C21H27ClN4O3
Molecular Weight: 382.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2cccnc12
Standard InChI: InChI=1S/C21H26N4O3.ClH/c26-20-17-8-5-14-24(17)21(27)25(20)13-2-1-10-22-12-15-28-18-9-3-6-16-7-4-11-23-19(16)18;/h3-4,6-7,9,11,17,22H,1-2,5,8,10,12-15H2;1H
Standard InChI Key: FHNANKMZHPFQCO-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: 382.46 | Molecular Weight (Monoisotopic): 382.2005 | AlogP: 2.41 | #Rotatable Bonds: 9 |
| Polar Surface Area: 74.77 | 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: 9.39 | CX LogP: 1.63 | CX LogD: -0.34 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -0.98 |
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):