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ID: ALA1487784
Max Phase: Preclinical
Molecular Formula: C13H9N3O
Molecular Weight: 223.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nc(-c3ccncc3)no2)cc1
Standard InChI: InChI=1S/C13H9N3O/c1-2-4-11(5-3-1)13-15-12(16-17-13)10-6-8-14-9-7-10/h1-9H
Standard InChI Key: KVLYQZJFVKRLHI-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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HepG2 (196354 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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Associated Targets(non-human)
PYK Pyruvate kinase (6726 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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hsp-16.2 Heat shock protein Hsp-16.2 (213 Activities)
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skn-1 Protein skinhead-1 (1832 Activities)
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RAW264.7 (28094 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: 223.24 | Molecular Weight (Monoisotopic): 223.0746 | AlogP: 2.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.66 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Zhang YY,Zhang QQ,Zhang J,Song JL,Li JC,Han K,Huang JT,Jiang CS,Zhang H. (2020) Synthesis and evaluation of 1,2,4-oxadiazole derivatives as potential anti-inflammatory agents by inhibiting NF-κB signaling pathway in LPS-stimulated RAW 264.7 cells., 30 (17.0): [PMID:32738985] [10.1016/j.bmcl.2020.127373] |
Source
Source(2):