| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205732
Max Phase: Preclinical
Molecular Formula: C40H48N8
Molecular Weight: 640.88
Associated Items:
Representations
Canonical SMILES: c1cc2ccc3ccc4nc3c2nc1CNCCCCCCNCc1ccc2ccc3ccc(nc3c2n1)CNCCCCCCNC4
Standard InChI: InChI=1S/C40H48N8/c1-2-6-22-42-26-34-18-14-30-11-12-32-16-20-36(48-40(32)39(30)46-34)28-44-24-8-4-3-7-23-43-27-35-19-15-31-10-9-29-13-17-33(25-41-21-5-1)45-37(29)38(31)47-35/h9-20,41-44H,1-8,21-28H2
Standard InChI Key: OMWFMBVTIQDUDH-UHFFFAOYSA-N
Associated Targets(Human)
quadruplex DNA 2700 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 640.88 | Molecular Weight (Monoisotopic): 640.4002 | AlogP: 7.07 | #Rotatable Bonds: 0 |
| Polar Surface Area: 99.68 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.60 | CX LogP: 5.73 | CX LogD: -0.65 |
| Aromatic Rings: 6 | Heavy Atoms: 48 | QED Weighted: 0.13 | Np Likeness Score: -0.03 |
References
| 1. Chaudhuri R, Bhattacharya S, Dash J, Bhattacharya S.. (2021) Recent Update on Targeting c-MYC G-Quadruplexes by Small Molecules for Anticancer Therapeutics., 64 (1.0): [PMID:33355454] [10.1021/acs.jmedchem.0c01145] |
Source
Source(1):