| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219106
Max Phase: Preclinical
Molecular Formula: C18H24Cl2N4O2
Molecular Weight: 326.40
Associated Items:
Representations
Canonical SMILES: Cl.Cl.OCCNCc1ccc2ccc3ccc(CNCCO)nc3c2n1
Standard InChI: InChI=1S/C18H22N4O2.2ClH/c23-9-7-19-11-15-5-3-13-1-2-14-4-6-16(12-20-8-10-24)22-18(14)17(13)21-15;;/h1-6,19-20,23-24H,7-12H2;2*1H
Standard InChI Key: AWQIQGMFSNRVRB-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: 326.40 | Molecular Weight (Monoisotopic): 326.1743 | AlogP: 0.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.30 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.54 | CX LogP: 0.19 | CX LogD: -1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.36 | Np Likeness Score: -0.33 |
References
| 1. Figueiredo J, Carreira-Barral I, Quesada R, Mergny JL, Cruz C.. (2022) Synthesis and evaluation of 2,9-disubstituted-1,10-phenanthroline derivatives as G-quadruplex binders., 73 [PMID:36208542] [10.1016/j.bmc.2022.116971] |
Source
Source(1):