| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203679
Max Phase: Preclinical
Molecular Formula: C27H35NO7
Molecular Weight: 485.58
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCCOc1cc(OC)cc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c12
Standard InChI: InChI=1S/C27H35NO7/c1-7-28(8-2)13-9-10-14-34-22-16-19(30-3)17-23-24(22)25(29)27(33-6)26(35-23)18-11-12-20(31-4)21(15-18)32-5/h11-12,15-17H,7-10,13-14H2,1-6H3
Standard InChI Key: XTVYVVAUYIMCJJ-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: 485.58 | Molecular Weight (Monoisotopic): 485.2414 | AlogP: 5.00 | #Rotatable Bonds: 13 |
| Polar Surface Area: 79.60 | Molecular Species: BASE | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 3.51 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: 0.19 |
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):