| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5277645
Max Phase: Preclinical
Molecular Formula: C21H24N2O2S
Molecular Weight: 368.50
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC2NCCc3c2[nH]c2cccc(SC)c32)cc1OC
Standard InChI: InChI=1S/C21H24N2O2S/c1-24-17-8-7-13(12-18(17)25-2)11-16-21-14(9-10-22-16)20-15(23-21)5-4-6-19(20)26-3/h4-8,12,16,22-23H,9-11H2,1-3H3
Standard InChI Key: WTQRFZBRKKQJRF-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 2b (5-HT2b) receptor 10323 Activities
Associated Targets(non-human)
Serotonin 2b (5-HT2b) receptor 321 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 |
|---|
Properties
| Molecular Weight: 368.50 | Molecular Weight (Monoisotopic): 368.1558 | AlogP: 4.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.28 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.18 | CX LogP: 3.98 | CX LogD: 2.20 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.43 |
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):