ID: ALA5188930
Chembl Id: CHEMBL5188930
PubChem CID: 168278729
Max Phase: Preclinical
Molecular Formula: C21H25N3
Molecular Weight: 319.45
Associated Items:
Canonical SMILES: CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(C#N)ccc5n4C)CCN(C2)[C@@H]13
Standard InChI: InChI=1S/C21H25N3/c1-3-15-8-14-10-18-20(15)24(12-14)7-6-16-17-9-13(11-22)4-5-19(17)23(2)21(16)18/h4-5,9,14-15,18,20H,3,6-8,10,12H2,1-2H3/t14-,15+,18-,20+/m1/s1
Standard InChI Key: CFFOSJJSWQGUJG-SLGAXEFGSA-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: 319.45 | Molecular Weight (Monoisotopic): 319.2048 | AlogP: 3.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 31.96 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.88 | CX LogP: 3.77 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: 0.27 |
| 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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