| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220234
Max Phase: Preclinical
Molecular Formula: C18H18N4O2
Molecular Weight: 322.37
Associated Items:
Representations
Canonical SMILES: OCC/N=C/c1ccc2ccc3ccc(/C=N/CCO)nc3c2n1
Standard InChI: InChI=1S/C18H18N4O2/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/h1-6,11-12,23-24H,7-10H2/b19-11+,20-12+
Standard InChI Key: SPZWSKWEVBZFID-AYKLPDECSA-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: 322.37 | Molecular Weight (Monoisotopic): 322.1430 | AlogP: 1.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.06 | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.29 |
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):