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ID: ALA1332728
Max Phase: Preclinical
Molecular Formula: C15H11N3O3
Molecular Weight: 281.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1
Standard InChI: InChI=1S/C15H11N3O3/c1-10(19)20-13-6-4-11(5-7-13)15-17-14(18-21-15)12-3-2-8-16-9-12/h2-9H,1H3
Standard InChI Key: BMVFFPXTCNVJHU-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
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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Niemann-Pick C1 protein 18985 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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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Pyruvate kinase 6726 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Anthrax lethal factor 7585 Activities
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Beta-lactamase AmpC 62480 Activities
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Streptokinase A 5805 Activities
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Luciferase 1637 Activities
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Plasmodium falciparum 966862 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: 281.27 | Molecular Weight (Monoisotopic): 281.0800 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.67 | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -1.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):