| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190538
Max Phase: Preclinical
Molecular Formula: C28H35NO7
Molecular Weight: 497.59
Associated Items:
Representations
Canonical SMILES: COc1cc(OCCCCN2CCCCC2)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
Standard InChI: InChI=1S/C28H35NO7/c1-31-20-17-23(35-15-9-8-14-29-12-6-5-7-13-29)25-24(18-20)36-27(28(34-4)26(25)30)19-10-11-21(32-2)22(16-19)33-3/h10-11,16-18H,5-9,12-15H2,1-4H3
Standard InChI Key: KMGNADAGJAYJKI-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: 497.59 | Molecular Weight (Monoisotopic): 497.2414 | AlogP: 5.14 | #Rotatable Bonds: 11 |
| Polar Surface Area: 79.60 | Molecular Species: BASE | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.01 | CX LogP: 3.65 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: 0.15 |
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):