ID: ALA3235517
Chembl Id: CHEMBL3235517
Cas Number: 4008-69-9
PubChem CID: 609983
Max Phase: Preclinical
Molecular Formula: C18H21NO2
Molecular Weight: 283.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(C)CC2
Standard InChI: InChI=1S/C18H21NO2/c1-19-10-9-14-11-16(20-2)17(21-3)12-15(14)18(19)13-7-5-4-6-8-13/h4-8,11-12,18H,9-10H2,1-3H3
Standard InChI Key: RGWXPKHNJZAKID-UHFFFAOYSA-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: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 283.37 | Molecular Weight (Monoisotopic): 283.1572 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 21.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.88 | CX LogP: 3.42 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: 0.16 |
| 1. Crestey F, Jensen AA, Borch M, Andreasen JT, Andersen J, Balle T, Kristensen JL.. (2013) Design, synthesis, and biological evaluation of Erythrina alkaloid analogues as neuronal nicotinic acetylcholine receptor antagonists., 56 (23): [PMID:24187998] [10.1021/jm4013592] |
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