| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5202868
Max Phase: Preclinical
Molecular Formula: C19H24N2O
Molecular Weight: 296.41
Associated Items:
Representations
Canonical SMILES: CC[C@H]1C[C@@H]2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)[C@H]31
Standard InChI: InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/t11-,12+,16?,19+/m1/s1
Standard InChI Key: RAUCDOKTMDOIPF-MXCFBCNJSA-N
Associated Targets(Human)
Serotonin transporter 12625 Activities
Associated Targets(non-human)
Synaptic vesicular amine transporter 631 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 296.41 | Molecular Weight (Monoisotopic): 296.1889 | AlogP: 3.63 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.66 | CX Basic pKa: 8.87 | CX LogP: 3.00 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: 1.41 |
References
| 1. Kargbo RB.. (2022) Ibogaine and Their Analogs as Therapeutics for Neurological and Psychiatric Disorders., 13 (6.0): [PMID:35707155] [10.1021/acsmedchemlett.2c00214] |
Source
Source(1):