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ID: ALA1593348
Max Phase: Preclinical
Molecular Formula: C14H14N2O4
Molecular Weight: 274.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)NNC(=O)/C=C/c2ccco2)c(C)o1
Standard InChI: InChI=1S/C14H14N2O4/c1-9-8-12(10(2)20-9)14(18)16-15-13(17)6-5-11-4-3-7-19-11/h3-8H,1-2H3,(H,15,17)(H,16,18)/b6-5+
Standard InChI Key: DGRXMBJULXKUIL-AATRIKPKSA-N
Associated Targets(Human)
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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DNA polymerase kappa 8653 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Geminin 128009 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Beta-lactamase AmpC 62480 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Plasmodium falciparum 966862 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Phosphoglycerate kinase 480 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 274.28 | Molecular Weight (Monoisotopic): 274.0954 | AlogP: 1.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.25 | CX Basic pKa: | CX LogP: 1.19 | CX LogD: 1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):