| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA38413
Max Phase: Preclinical
Molecular Formula: C25H33FN4O2
Molecular Weight: 440.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCN(C(=O)C2CCC(F)CC2)c2ccccn2)CC1
Standard InChI: InChI=1S/C25H33FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-8,13,20-21H,9-12,14-19H2,1H3
Standard InChI Key: JQSMVIQRTYWIED-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
Associated Targets(non-human)
Serotonin 1d (5-HT1d) receptor 46 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 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 |
|---|
Properties
| Molecular Weight: 440.56 | Molecular Weight (Monoisotopic): 440.2588 | AlogP: 3.77 | #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: 6.74 | CX LogP: 3.67 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.66 | Np Likeness Score: -1.55 |
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] |
Source
Source(1):