ID: ALA5188726
Chembl Id: CHEMBL5188726
PubChem CID: 168279731
Max Phase: Preclinical
Molecular Formula: C20H25BrN2O
Molecular Weight: 389.34
Associated Items:
Canonical SMILES: CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)c(Br)c5c4CCN(C2)[C@@H]13
Standard InChI: InChI=1S/C20H25BrN2O/c1-3-12-8-11-9-14-19-13(6-7-23(10-11)20(12)14)17-15(22-19)4-5-16(24-2)18(17)21/h4-5,11-12,14,20,22H,3,6-10H2,1-2H3/t11-,12+,14+,20+/m1/s1
Standard InChI Key: OIUZJPQISPNITN-NXXNRAFRSA-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: 389.34 | Molecular Weight (Monoisotopic): 388.1150 | AlogP: 4.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 28.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.45 | CX LogP: 4.30 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: 1.24 |
| 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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