| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280131
Max Phase: Preclinical
Molecular Formula: C20H21IN2O2
Molecular Weight: 448.30
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC2NCCc3c2[nH]c2cccc(I)c32)cc1OC
Standard InChI: InChI=1S/C20H21IN2O2/c1-24-17-7-6-12(11-18(17)25-2)10-16-20-13(8-9-22-16)19-14(21)4-3-5-15(19)23-20/h3-7,11,16,22-23H,8-10H2,1-2H3
Standard InChI Key: MPXRNSJLIZZEFJ-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: 448.30 | Molecular Weight (Monoisotopic): 448.0648 | AlogP: 4.22 | #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: 9.18 | CX LogP: 4.28 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: 0.53 |
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):