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ID: ALA1709889
Max Phase: Preclinical
Molecular Formula: C13H8N2O3
Molecular Weight: 240.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2=NO
Standard InChI: InChI=1S/C13H8N2O3/c16-14-13-10-4-2-1-3-9(10)12-7-8(15(17)18)5-6-11(12)13/h1-7,16H
Standard InChI Key: LMHSTOFRBYSVEQ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Heat shock protein HSP 90-alpha 4115 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Associated Targets(non-human)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities
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HSP90 947 Activities
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Alpha trans-inducing protein (VP16) 945 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: 240.22 | Molecular Weight (Monoisotopic): 240.0535 | AlogP: 2.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.73 | Molecular Species: | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.40 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):