ID: ALA5207764
Chembl Id: CHEMBL5207764
PubChem CID: 168295208
Max Phase: Preclinical
Molecular Formula: C20H27ClN2O
Molecular Weight: 310.44
Associated Items:
Canonical SMILES: CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(O)ccc5n4C)CCN(C2)[C@@H]13.Cl
Standard InChI: InChI=1S/C20H26N2O.ClH/c1-3-13-8-12-9-17-19(13)22(11-12)7-6-15-16-10-14(23)4-5-18(16)21(2)20(15)17;/h4-5,10,12-13,17,19,23H,3,6-9,11H2,1-2H3;1H/t12-,13+,17-,19+;/m1./s1
Standard InChI Key: DDJKPXFJUAJWME-JTWBLITDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 310.44 | Molecular Weight (Monoisotopic): 310.2045 | AlogP: 3.64 | #Rotatable Bonds: 1 |
| Polar Surface Area: 28.40 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.65 | CX Basic pKa: 8.84 | CX LogP: 3.24 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: 1.07 |
| 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):
