ID: ALA5207655
Chembl Id: CHEMBL5207655
PubChem CID: 168296561
Max Phase: Preclinical
Molecular Formula: C21H28N2O
Molecular Weight: 324.47
Associated Items:
Canonical SMILES: CCOc1ccc2[nH]c3c(c2c1)CCN1C[C@@H]2C[C@H](CC)[C@H]1[C@H]3C2
Standard InChI: InChI=1S/C21H28N2O/c1-3-14-9-13-10-18-20-16(7-8-23(12-13)21(14)18)17-11-15(24-4-2)5-6-19(17)22-20/h5-6,11,13-14,18,21-22H,3-4,7-10,12H2,1-2H3/t13-,14+,18+,21+/m1/s1
Standard InChI Key: VCINYOPLVAFQAJ-GOVYDOAXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 324.47 | Molecular Weight (Monoisotopic): 324.2202 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.97 | CX LogP: 3.89 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: 0.72 |
| 1. Kargbo RB.. (2022) Ibogaine and Their Analogs as Therapeutics for Neurological and Psychiatric Disorders., 13 (6.0): [PMID:35707155] [10.1021/acsmedchemlett.2c00214] |
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