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ID: ALA5218492
Max Phase: Preclinical
Molecular Formula: C18H17N5O2
Molecular Weight: 335.37
Associated Items:
Representations
Canonical SMILES: O=C1NCCNCCNC(=O)c2ccc3ccc4ccc1nc4c3n2
Standard InChI: InChI=1S/C18H17N5O2/c24-17-13-5-3-11-1-2-12-4-6-14(23-16(12)15(11)22-13)18(25)21-10-8-19-7-9-20-17/h1-6,19H,7-10H2,(H,20,24)(H,21,25)
Standard InChI Key: OYAIIPPDECFBCM-UHFFFAOYSA-N
Associated Targets(Human)
quadruplex DNA 2700 Activities
A549 127892 Activities
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NCI-H1299 3248 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: 335.37 | Molecular Weight (Monoisotopic): 335.1382 | AlogP: 0.85 | #Rotatable Bonds: 0 |
| Polar Surface Area: 96.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.82 | CX LogP: 0.67 | CX LogD: 0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -0.18 |
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):