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ID: ALA1971142
Max Phase: Preclinical
Molecular Formula: C15H12N2O4
Molecular Weight: 284.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C15H12N2O4/c18-15(19)11-2-4-12(5-3-11)17-16-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,17H,9H2,(H,18,19)/b16-8+
Standard InChI Key: UQWKEMMXLQFRRL-LZYBPNLTSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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BJ 6930 Activities
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Microtubule-associated protein tau 95507 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Niemann-Pick C1 protein 18985 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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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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Breast cancer type 1 susceptibility protein 15908 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Paired box protein Pax-8 1910 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Muscleblind-like protein 1 34431 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Luciferase 1637 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Plasmodium falciparum 966862 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Aberrant vpr protein 14595 Activities
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Putative uncharacterized protein 6616 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: 284.27 | Molecular Weight (Monoisotopic): 284.0797 | AlogP: 2.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.15 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.79 | CX Basic pKa: 4.18 | CX LogP: 2.42 | CX LogD: 0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -0.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):