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ID: ALA5219126
Max Phase: Preclinical
Molecular Formula: C28H26N4O2
Molecular Weight: 450.54
Associated Items:
Representations
Canonical SMILES: COc1ccc(NCc2ccc3ccc4ccc(CNc5ccc(OC)cc5)nc4c3n2)cc1
Standard InChI: InChI=1S/C28H26N4O2/c1-33-25-13-9-21(10-14-25)29-17-23-7-5-19-3-4-20-6-8-24(32-28(20)27(19)31-23)18-30-22-11-15-26(34-2)16-12-22/h3-16,29-30H,17-18H2,1-2H3
Standard InChI Key: AAXVXLGJEAYLRG-UHFFFAOYSA-N
Associated Targets(Human)
quadruplex DNA 2700 Activities
A549 127892 Activities
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NCI-H1299 3248 Activities
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NHDF 1164 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 450.54 | Molecular Weight (Monoisotopic): 450.2056 | AlogP: 6.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 68.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.71 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: -0.53 |
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):