| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178716
Max Phase: Preclinical
Molecular Formula: C33H47NO7
Molecular Weight: 569.74
Associated Items:
Representations
Canonical SMILES: CCCCCN(CCCCC)CCCCOc1cc(OC)cc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c12
Standard InChI: InChI=1S/C33H47NO7/c1-7-9-11-17-34(18-12-10-8-2)19-13-14-20-40-28-22-25(36-3)23-29-30(28)31(35)33(39-6)32(41-29)24-15-16-26(37-4)27(21-24)38-5/h15-16,21-23H,7-14,17-20H2,1-6H3
Standard InChI Key: OXVOLGMJZSLJFW-UHFFFAOYSA-N
Associated Targets(Human)
dsDNA 365 Activities
Molecule Features
| 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 |
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: 569.74 | Molecular Weight (Monoisotopic): 569.3353 | AlogP: 7.34 | #Rotatable Bonds: 19 |
| Polar Surface Area: 79.60 | Molecular Species: BASE | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.12 | CX LogP: 6.34 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.14 | Np Likeness Score: 0.28 |
References
| 1. Rangel VM, Gu L, Chen G, Chen QH, Xue L.. (2022) 5-Substituted 3, 3', 4', 7-tetramethoxyflavonoids - A novel class of potent DNA triplex specific binding ligands., 61 [PMID:35143982] [10.1016/j.bmcl.2022.128608] |
Source
Source(1):