| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4865626
Max Phase: Preclinical
Molecular Formula: C35H38IN3OS
Molecular Weight: 548.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(O)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-]
Standard InChI: InChI=1S/C35H37N3OS.HI/c1-26-18-22-37(23-19-26)20-7-21-38-33-10-5-6-11-34(33)40-35(38)25-28-24-29(15-12-27-13-16-30(39)17-14-27)36(2)32-9-4-3-8-31(28)32;/h3-6,8-17,24-26H,7,18-23H2,1-2H3;1H/b35-25-;
Standard InChI Key: XPIMLQMZJXDPIR-FALOATFPSA-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: 548.78 | Molecular Weight (Monoisotopic): 548.2730 | AlogP: 7.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 30.59 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 9.29 | CX LogP: 3.01 | CX LogD: 2.01 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -0.48 |
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):