| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638116
Max Phase: Preclinical
Molecular Formula: C19H16ClNO3
Molecular Weight: 306.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.[Cl-]
Standard InChI: InChI=1S/C19H16NO3.ClH/c1-21-17-4-2-3-13-10-20-6-5-12-7-18-19(23-11-22-18)9-14(12)16(20)8-15(13)17;/h2-4,7-10H,5-6,11H2,1H3;1H/q+1;/p-1
Standard InChI Key: SOBMFZBHSJZJLL-UHFFFAOYSA-M
Associated Targets(Human)
KM12C 20 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 306.34 | Molecular Weight (Monoisotopic): 306.1125 | AlogP: 3.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 31.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.13 | CX LogD: -1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: 1.12 |
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):