| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180373
Max Phase: Preclinical
Molecular Formula: C22H30N2
Molecular Weight: 322.50
Associated Items:
Representations
Canonical SMILES: CCc1ccc2c(c1)c1c(n2C)[C@@H]2C[C@H]3C[C@H](CC)[C@@H]2N(CC1)C3
Standard InChI: InChI=1S/C22H30N2/c1-4-14-6-7-20-18(11-14)17-8-9-24-13-15-10-16(5-2)21(24)19(12-15)22(17)23(20)3/h6-7,11,15-16,19,21H,4-5,8-10,12-13H2,1-3H3/t15-,16+,19-,21+/m1/s1
Standard InChI Key: TULSMSLMIAUKMH-ZEVBXJOLSA-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 |
|---|
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: 322.50 | Molecular Weight (Monoisotopic): 322.2409 | AlogP: 4.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 8.17 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.04 | CX LogP: 4.87 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: 0.62 |
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):