| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4849106
Max Phase: Preclinical
Molecular Formula: C36H40IN3S2
Molecular Weight: 578.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCC(C)CC3)c3ccccc3[n+]2C)cc1.[I-]
Standard InChI: InChI=1S/C36H40N3S2.HI/c1-27-19-23-38(24-20-27)21-8-22-39-34-11-6-7-12-35(34)41-36(39)26-29-25-30(37(2)33-10-5-4-9-32(29)33)16-13-28-14-17-31(40-3)18-15-28;/h4-7,9-18,25-27H,8,19-24H2,1-3H3;1H/q+1;/p-1/b16-13+;
Standard InChI Key: WEWPYAPLUFMSQG-ZUQRMPMESA-M
Associated Targets(Human)
quadruplex DNA 2700 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 578.87 | Molecular Weight (Monoisotopic): 578.2658 | AlogP: 8.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 10.36 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.04 | CX LogP: 4.58 | CX LogD: 2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.15 | Np Likeness Score: -0.82 |
References
| 1. Long W, Zheng BX, Huang XH, She MT, Liu AL, Zhang K, Wong WL, Lu YJ.. (2021) Molecular Recognition and Imaging of Human Telomeric G-Quadruplex DNA in Live Cells: A Systematic Advancement of Thiazole Orange Scaffold To Enhance Binding Specificity and Inhibition of Gene Expression., 64 (4.0): [PMID:33559473] [10.1021/acs.jmedchem.0c01656] |
Source
Source(1):