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ID: ALA4637527
Max Phase: Preclinical
Molecular Formula: C19H18ClNO2
Molecular Weight: 292.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CC[n+]1cc3c(OC)cccc3cc1-2.[Cl-]
Standard InChI: InChI=1S/C19H18NO2.ClH/c1-21-15-6-7-16-14(10-15)8-9-20-12-17-13(11-18(16)20)4-3-5-19(17)22-2;/h3-7,10-12H,8-9H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: OZPDXBXSBWNOGC-UHFFFAOYSA-M
Associated Targets(Human)
KM12C 20 Activities
Retinoid X receptor alpha 3637 Activities
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HCT-116 91556 Activities
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SW-620 52400 Activities
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Associated Targets(non-human)
MEF 1005 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 292.36 | Molecular Weight (Monoisotopic): 292.1332 | AlogP: 3.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 22.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.91 | CX LogD: -0.91 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: 0.85 |
References
| 1. Xu B, Jiang X, Xiong J, Lan J, Tian Y, Zhong L, Wang X, Xu N, Cao H, Zhang W, Zhang H, Hong X, Zhan YY, Zhang Y, Hu T.. (2020) Structure-Activity Relationship Study Enables the Discovery of a Novel Berberine Analogue as the RXRα Activator to Inhibit Colon Cancer., 63 (11): [PMID:32391701] [10.1021/acs.jmedchem.0c00088] |
Source
Source(1):