| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279881
Max Phase: Preclinical
Molecular Formula: C22H26N2O2
Molecular Weight: 350.46
Associated Items:
Representations
Canonical SMILES: CCc1cccc2[nH]c3c(c12)CCNC3Cc1ccc(OC)c(OC)c1
Standard InChI: InChI=1S/C22H26N2O2/c1-4-15-6-5-7-17-21(15)16-10-11-23-18(22(16)24-17)12-14-8-9-19(25-2)20(13-14)26-3/h5-9,13,18,23-24H,4,10-12H2,1-3H3
Standard InChI Key: WDTSATDFWHUGLE-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: 350.46 | Molecular Weight (Monoisotopic): 350.1994 | AlogP: 4.18 | #Rotatable Bonds: 5 |
| 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: 4.31 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: 0.61 |
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):