| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5284344
Max Phase: Preclinical
Molecular Formula: C29H28N2O3
Molecular Weight: 452.55
Associated Items:
Representations
Canonical SMILES: c1ccc(C2(c3ccccc3)OC[C@H](CNCCOc3ccccc3-c3ccncc3)O2)cc1
Standard InChI: InChI=1S/C29H28N2O3/c1-3-9-24(10-4-1)29(25-11-5-2-6-12-25)33-22-26(34-29)21-31-19-20-32-28-14-8-7-13-27(28)23-15-17-30-18-16-23/h1-18,26,31H,19-22H2/t26-/m0/s1
Standard InChI Key: NOUZOGGHCLLGOM-SANMLTNESA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
Associated Targets(non-human)
Serotonin 1a (5-HT1a) receptor 8655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 452.55 | Molecular Weight (Monoisotopic): 452.2100 | AlogP: 5.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 52.61 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 5.68 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -0.16 |
References
| 1. Wu YJ, Meanwell NA.. (2021) Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design., 64 (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790] |
Source
Source(1):