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ID: ALA1893914
Max Phase: Preclinical
Molecular Formula: C14H11N3O4
Molecular Weight: 285.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NN=Cc1ccccc1O)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C14H11N3O4/c18-13-7-2-1-4-11(13)9-15-16-14(19)10-5-3-6-12(8-10)17(20)21/h1-9,18H,(H,16,19)
Standard InChI Key: RMHSVTCXLRMIRJ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
HEK293 82097 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 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
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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: 285.26 | Molecular Weight (Monoisotopic): 285.0750 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 0.52 | CX LogP: 2.60 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):