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ID: ALA3197223
Max Phase: Preclinical
Molecular Formula: C12H10N4O2
Molecular Weight: 242.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/C=C/c1ccco1)c1cnccn1
Standard InChI: InChI=1S/C12H10N4O2/c17-12(11-9-13-6-7-14-11)16-15-5-1-3-10-4-2-8-18-10/h1-9H,(H,16,17)/b3-1+,15-5+
Standard InChI Key: LYJQREZLYZWSAY-FFBKCXOWSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 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)
Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 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: 242.24 | Molecular Weight (Monoisotopic): 242.0804 | AlogP: 1.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.66 | CX Basic pKa: 0.95 | CX LogP: 0.27 | CX LogD: 0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: -1.99 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):