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ID: ALA1389177
Max Phase: Preclinical
Molecular Formula: C13H11N3O2
Molecular Weight: 241.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(NOC(=O)c1ccccc1)c1ccccn1
Standard InChI: InChI=1S/C13H11N3O2/c14-12(11-8-4-5-9-15-11)16-18-13(17)10-6-2-1-3-7-10/h1-9H,(H2,14,16)
Standard InChI Key: AVIVHVXKBBXBMQ-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Niemann-Pick C1 protein 18985 Activities
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Microphthalmia-associated transcription factor 3197 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Luciferase 1637 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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6-phospho-1-fructokinase 7870 Activities
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Latent membrane protein 1 726 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 Activities
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Aberrant vpr protein 14595 Activities
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Phosphoglycerate kinase 480 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: 241.25 | Molecular Weight (Monoisotopic): 241.0851 | AlogP: 1.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.07 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.52 | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: -0.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):