| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2298008
Max Phase: Preclinical
Molecular Formula: C9H6ClN3O2
Molecular Weight: 223.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc2nc(CCl)cnc2c1
Standard InChI: InChI=1S/C9H6ClN3O2/c10-4-6-5-11-9-3-7(13(14)15)1-2-8(9)12-6/h1-3,5H,4H2
Standard InChI Key: SUCBYLCQEWUFIW-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
PC-3 62116 Activities
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Methionine synthase 44 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: 223.62 | Molecular Weight (Monoisotopic): 223.0149 | AlogP: 2.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.44 | Np Likeness Score: -1.70 |
References
| 1. Elshihawy H, Hammad M. (2013) Molecular modeling studies and synthesis of novel quinoxaline derivatives with potential anti-cancer activity as inhibitors of methionine synthase, 22 (7): [10.1007/s00044-012-0307-4] |
Source
Source(1):