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ID: ALA1995948
Max Phase: Preclinical
Molecular Formula: C12H10N2O3
Molecular Weight: 230.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(-n2cccc2/C=N/O)c1
Standard InChI: InChI=1S/C12H10N2O3/c15-12(16)9-3-1-4-10(7-9)14-6-2-5-11(14)8-13-17/h1-8,17H,(H,15,16)/b13-8+
Standard InChI Key: OFYDQOMTSGVDQY-MDWZMJQESA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Protein-tyrosine phosphatase LC-PTP 886 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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microRNA 21 64692 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Estrogen receptor beta 9272 Activities
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Microtubule-associated protein tau 95507 Activities
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MAP kinase ERK2 25055 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear receptor subfamily 4 group A member 1 458 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 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 iota 116820 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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HEK293 82097 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Bloom syndrome protein 4248 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Dual specificity protein phosphatase 6 459 Activities
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Zinc finger protein mex-5 1676 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Phosphoglycerate kinase, glycosomal 2184 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: 230.22 | Molecular Weight (Monoisotopic): 230.0691 | AlogP: 1.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.82 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.97 | CX Basic pKa: 2.04 | CX LogP: 2.14 | CX LogD: -0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.48 | Np Likeness Score: -1.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):