| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280298
Max Phase: Preclinical
Molecular Formula: C21H14N2
Molecular Weight: 294.36
Associated Items:
Representations
Canonical SMILES: c1ccc2cc(-c3nccc4c3[nH]c3ccccc34)ccc2c1
Standard InChI: InChI=1S/C21H14N2/c1-2-6-15-13-16(10-9-14(15)5-1)20-21-18(11-12-22-20)17-7-3-4-8-19(17)23-21/h1-13,23H
Standard InChI Key: RBKLIRZVPLFTIV-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 5a (5-HT5a) receptor 1433 Activities
Serotonin 2b (5-HT2b) receptor 10323 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: | 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 |
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Properties
| Molecular Weight: 294.36 | Molecular Weight (Monoisotopic): 294.1157 | AlogP: 5.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 4.68 | CX LogP: 4.90 | CX LogD: 4.89 |
| Aromatic Rings: 5 | Heavy Atoms: 23 | QED Weighted: 0.43 | Np Likeness Score: -0.02 |
References
| 1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887] |
Source
Source(1):