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ID: ALA43297
Max Phase: Preclinical
Molecular Formula: C26H29FN4O2
Molecular Weight: 448.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
Standard InChI: InChI=1S/C26H29FN4O2/c1-20-19-21(10-11-22(20)27)26(32)31(25-9-5-6-12-28-25)18-15-29-13-16-30(17-14-29)23-7-3-4-8-24(23)33-2/h3-12,19H,13-18H2,1-2H3
Standard InChI Key: MWCWNEWLVWIYOH-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
Alpha-1a adrenergic receptor 8359 Activities
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Associated Targets(non-human)
Serotonin 1d (5-HT1d) receptor 46 Activities
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Rattus norvegicus 775804 Activities
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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: 448.54 | Molecular Weight (Monoisotopic): 448.2275 | AlogP: 4.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.66 | CX LogP: 4.56 | CX LogD: 4.49 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -2.02 |
References
| 1. Lang L, Jagoda E, Schmall B, Vuong BK, Adams HR, Nelson DL, Carson RE, Eckelman WC.. (1999) Development of fluorine-18-labeled 5-HT1A antagonists., 42 (9): [PMID:10229627] [10.1021/jm980456f] |
| 2. Fu H, Rong J, Chen Z, Zhou J, Collier T, Liang SH.. (2022) Positron Emission Tomography (PET) Imaging Tracers for Serotonin Receptors., 65 (16.0): [PMID:35939391] [10.1021/acs.jmedchem.2c00633] |
Source
Source(1):