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ID: ALA1314080
Max Phase: Preclinical
Molecular Formula: C15H11N3O4
Molecular Weight: 297.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1cccnc1[N+](=O)[O-])c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C15H11N3O4/c19-13(11-8-17-12-5-2-1-4-10(11)12)9-22-14-6-3-7-16-15(14)18(20)21/h1-8,17H,9H2
Standard InChI Key: RTVSSBRBWWYERH-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Giardia 1682 Activities
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Luciferin 4-monooxygenase 66902 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: 297.27 | Molecular Weight (Monoisotopic): 297.0750 | AlogP: 2.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.44 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):