| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860686
Max Phase: Preclinical
Molecular Formula: C33H34IN3O2S
Molecular Weight: 536.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[n+]1c(/C=C/c2ccc(O)cc2)cc(/C=C2\Sc3ccccc3N2CCCN2CCOCC2)c2ccccc21.[I-]
Standard InChI: InChI=1S/C33H33N3O2S.HI/c1-34-27(14-11-25-12-15-28(37)16-13-25)23-26(29-7-2-3-8-30(29)34)24-33-36(31-9-4-5-10-32(31)39-33)18-6-17-35-19-21-38-22-20-35;/h2-5,7-16,23-24H,6,17-22H2,1H3;1H/b33-24-;
Standard InChI Key: JHBBFUXYCSNXKH-CNDADNQXSA-N
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: 536.72 | Molecular Weight (Monoisotopic): 536.2366 | AlogP: 6.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 39.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.93 | CX Basic pKa: 6.68 | CX LogP: 2.29 | CX LogD: 2.20 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -0.59 |
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):