| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220437
Max Phase: Preclinical
Molecular Formula: C28H36N6O4
Molecular Weight: 520.63
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCC/N=C/c1ccc2ccc3ccc(/C=N/CCNC(=O)OC(C)(C)C)nc3c2n1
Standard InChI: InChI=1S/C28H36N6O4/c1-27(2,3)37-25(35)31-15-13-29-17-21-11-9-19-7-8-20-10-12-22(34-24(20)23(19)33-21)18-30-14-16-32-26(36)38-28(4,5)6/h7-12,17-18H,13-16H2,1-6H3,(H,31,35)(H,32,36)/b29-17+,30-18+
Standard InChI Key: HIJPJSOOHIBHMC-YAGSLNJISA-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: 520.63 | Molecular Weight (Monoisotopic): 520.2798 | AlogP: 4.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 127.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.07 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: -0.48 |
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):