| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1892506
Max Phase: Preclinical
Molecular Formula: C7H9N5O4
Molecular Weight: 227.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cn1
Standard InChI: InChI=1S/C7H9N5O4/c1-10(2)12(15)9-16-7-4-3-6(5-8-7)11(13)14/h3-5H,1-2H3/b12-9-
Standard InChI Key: JRTOEMNMWNIAQL-XFXZXTDPSA-N
Associated Targets(Human)
Mothers against decapentaplegic homolog 3 68039 Activities
Associated Targets(non-human)
Giardia 1682 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: 227.18 | Molecular Weight (Monoisotopic): 227.0655 | AlogP: 0.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.93 | Molecular Species: ACID | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.65 | CX Basic pKa: | CX LogP: -2.02 | CX LogD: 0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.32 | Np Likeness Score: -1.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):