| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284094
Max Phase: Preclinical
Molecular Formula: C21H24N2O2
Molecular Weight: 336.44
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC2NCCc3c2[nH]c2cccc(C)c32)cc1OC
Standard InChI: InChI=1S/C21H24N2O2/c1-13-5-4-6-16-20(13)15-9-10-22-17(21(15)23-16)11-14-7-8-18(24-2)19(12-14)25-3/h4-8,12,17,22-23H,9-11H2,1-3H3
Standard InChI Key: WBXZLYOFMDWWSL-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: 336.44 | Molecular Weight (Monoisotopic): 336.1838 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.28 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.21 | CX LogP: 3.86 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: 0.63 |
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):