| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4591287
Max Phase: Preclinical
Molecular Formula: C28H30N4OS
Molecular Weight: 470.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc3c(c2)c2cc(CNc4nccs4)ccc2n3CCCN(C)C)cc1
Standard InChI: InChI=1S/C28H30N4OS/c1-31(2)14-4-15-32-26-11-5-20(19-30-28-29-13-16-34-28)17-24(26)25-18-22(8-12-27(25)32)21-6-9-23(33-3)10-7-21/h5-13,16-18H,4,14-15,19H2,1-3H3,(H,29,30)
Standard InChI Key: QPHKXUMZXMLQEE-UHFFFAOYSA-N
Associated Targets(Human)
dsDNA 365 Activities
quadruplex DNA 2700 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 470.64 | Molecular Weight (Monoisotopic): 470.2140 | AlogP: 6.49 | #Rotatable Bonds: 9 |
| Polar Surface Area: 42.32 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.66 | CX LogP: 5.42 | CX LogD: 3.18 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -1.22 |
References
| 1. Jana S, Panda D, Saha P, Pantos GD, Dash J.. (2019) Dynamic Generation of G-Quadruplex DNA Ligands by Target-Guided Combinatorial Chemistry on a Magnetic Nanoplatform., 62 (2): [PMID:30525583] [10.1021/acs.jmedchem.8b01459] |
Source
Source(1):