| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868673
Max Phase: Preclinical
Molecular Formula: C36H37IN4S
Molecular Weight: 557.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(C#N)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-]
Standard InChI: InChI=1S/C36H37N4S.HI/c1-27-18-22-39(23-19-27)20-7-21-40-34-10-5-6-11-35(34)41-36(40)25-30-24-31(38(2)33-9-4-3-8-32(30)33)17-16-28-12-14-29(26-37)15-13-28;/h3-6,8-17,24-25,27H,7,18-23H2,1-2H3;1H/q+1;/p-1/b17-16+;
Standard InChI Key: MTEPKNJMQIHKRL-CMBBICFISA-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: 557.79 | Molecular Weight (Monoisotopic): 557.2733 | AlogP: 7.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 34.15 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.04 | CX LogP: 3.81 | CX LogD: 2.16 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: -0.86 |
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):