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ID: ALA1269508
Max Phase: Preclinical
Molecular Formula: C13H10N2O
Molecular Weight: 210.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(Nc2nc3ccccc3o2)cc1
Standard InChI: InChI=1S/C13H10N2O/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h1-9H,(H,14,15)
Standard InChI Key: BFLIOKCEGCUTNH-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B complex 2307 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Niemann-Pick C1 protein 18985 Activities
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Neuropeptide S receptor 15785 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Associated Targets(non-human)
Arachidonate 5-lipoxygenase 121 Activities
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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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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Aberrant vpr protein 14595 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: 210.24 | Molecular Weight (Monoisotopic): 210.0793 | AlogP: 3.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.96 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: -1.32 |
References
| 1. Song H, Oh SR, Lee HK, Han G, Kim JH, Chang HW, Doh KE, Rhee HK, Choo HY.. (2010) Synthesis and evaluation of benzoxazole derivatives as 5-lipoxygenase inhibitors., 18 (21): [PMID:20870413] [10.1016/j.bmc.2010.08.047] |
| 2. PubChem BioAssay data set, |
| 3. Wang G, Peng Z, Wang J, Li J, Li X.. (2016) Synthesis, biological evaluation and molecular docking study of N-arylbenzo[d]oxazol-2-amines as potential α-glucosidase inhibitors., 24 (21): [PMID:27614916] [10.1016/j.bmc.2016.08.061] |
Source
Source(2):