| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3134007
Max Phase: Preclinical
Molecular Formula: C28H34ClNO8
Molecular Weight: 512.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOCCOCCOCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-]
Standard InChI: InChI=1S/C28H34NO8.ClH/c1-30-7-8-32-9-10-33-11-12-34-13-14-35-28-23-18-29-6-5-21-16-26-27(37-19-36-26)17-22(21)24(29)15-20(23)3-4-25(28)31-2;/h3-4,15-18H,5-14,19H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: JNTLHTPIGBFTGV-UHFFFAOYSA-M
Associated Targets(non-human)
DNA 1199 Activities
Molecule Features
| 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 |
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: 512.58 | Molecular Weight (Monoisotopic): 512.2279 | AlogP: 3.16 | #Rotatable Bonds: 14 |
| Polar Surface Area: 77.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.47 | CX LogD: -1.47 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: 0.62 |
References
| 1. Wang Y, Zhou C, Chen J, Lin Y, Zeng W, Kuang B, Fu W, Chen W. (2013) Facile synthesis of a polyether-tethered dimeric berberine as a highly effective DNA-cleaving agent in the presence of Cu(ii) ion, 4 (10): [10.1039/C3MD00136A] |
Source
Source(1):