| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274499
Max Phase: Preclinical
Molecular Formula: C29H36N4O2
Molecular Weight: 472.63
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCc2c(n(CCCCN3CCN(c4ccccc4OC)CC3)c3ccccc23)C1
Standard InChI: InChI=1S/C29H36N4O2/c1-3-29(34)32-17-14-24-23-10-4-5-11-25(23)33(27(24)22-32)16-9-8-15-30-18-20-31(21-19-30)26-12-6-7-13-28(26)35-2/h3-7,10-13H,1,8-9,14-22H2,2H3
Standard InChI Key: FVXQCJHWXUVCED-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2a (5-HT2a) receptor 3540 Activities
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: 472.63 | Molecular Weight (Monoisotopic): 472.2838 | AlogP: 4.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.23 | CX LogP: 4.36 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -0.90 |
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):