ID: ALA5201219
Chembl Id: CHEMBL5201219
PubChem CID: 168290268
Max Phase: Preclinical
Molecular Formula: C20H26N2
Molecular Weight: 294.44
Associated Items:
Canonical SMILES: CC[C@H]1C[C@@H]2C[C@H]3c4c(c5ccccc5n4C)CCN(C2)[C@@H]13
Standard InChI: InChI=1S/C20H26N2/c1-3-14-10-13-11-17-19(14)22(12-13)9-8-16-15-6-4-5-7-18(15)21(2)20(16)17/h4-7,13-14,17,19H,3,8-12H2,1-2H3/t13-,14+,17-,19+/m1/s1
Standard InChI Key: LXGQJDWIMJPUFD-AHMDFLBRSA-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: 294.44 | Molecular Weight (Monoisotopic): 294.2096 | AlogP: 3.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 8.17 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.02 | CX LogP: 3.91 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: 0.82 |
| 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(1):
