| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5177095
Max Phase: Preclinical
Molecular Formula: C31H43NO7
Molecular Weight: 541.69
Associated Items:
Representations
Canonical SMILES: CCCCN(CCCC)CCCCOc1cc(OC)cc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c12
Standard InChI: InChI=1S/C31H43NO7/c1-7-9-15-32(16-10-8-2)17-11-12-18-38-26-20-23(34-3)21-27-28(26)29(33)31(37-6)30(39-27)22-13-14-24(35-4)25(19-22)36-5/h13-14,19-21H,7-12,15-18H2,1-6H3
Standard InChI Key: HXRCMTQBNWRVQS-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: 541.69 | Molecular Weight (Monoisotopic): 541.3040 | AlogP: 6.56 | #Rotatable Bonds: 17 |
| 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: 5.45 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.18 | Np Likeness Score: 0.20 |
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):