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ID: ALA4291398
Max Phase: Preclinical
Molecular Formula: C10H6N6S
Molecular Weight: 242.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Sc1nnc2c3nncn3c3ccccc3n12
Standard InChI: InChI=1S/C10H6N6S/c17-10-14-13-9-8-12-11-5-15(8)6-3-1-2-4-7(6)16(9)10/h1-5H,(H,14,17)
Standard InChI Key: XDTQJDBSBWYUHG-UHFFFAOYSA-N
Associated Targets(Human)
HEp-2 3859 Activities
HepG2 196354 Activities
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Caco-2 12174 Activities
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DNA topoisomerase II alpha 6317 Activities
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Associated Targets(non-human)
Calf thymus DNA 4845 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 242.27 | Molecular Weight (Monoisotopic): 242.0375 | AlogP: 1.21 | #Rotatable Bonds: 0 |
| Polar Surface Area: 60.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.63 | CX Basic pKa: 1.02 | CX LogP: -0.55 | CX LogD: -0.74 |
| Aromatic Rings: 4 | Heavy Atoms: 17 | QED Weighted: 0.47 | Np Likeness Score: -1.94 |
References
| 1. Ibrahim MK, Taghour MS, Metwaly AM, Belal A, Mehany ABM, Elhendawy MA, Radwan MM, Yassin AM, El-Deeb NM, Hafez EE, ElSohly MA, Eissa IH.. (2018) Design, synthesis, molecular modeling and anti-proliferative evaluation of novel quinoxaline derivatives as potential DNA intercalators and topoisomerase II inhibitors., 155 [PMID:29885574] [10.1016/j.ejmech.2018.06.004] |
Source
Source(1):