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ID: ALA1533336
Max Phase: Preclinical
Molecular Formula: C11H10F6N2O2
Molecular Weight: 316.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C11H10F6N2O2/c1-9(10(12,13)14,11(15,16)17)19-8(21)18-6-2-4-7(20)5-3-6/h2-5,20H,1H3,(H2,18,19,21)
Standard InChI Key: CQHCKCAUPXMJRY-UHFFFAOYSA-N
Associated Targets(Human)
Cellular tumor antigen p53 48468 Activities
Thyroid hormone receptor beta-1 7926 Activities
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ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Beta-glucocerebrosidase 14647 Activities
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Plectin 458 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Large T antigen 1457 Activities
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Plasmodium falciparum 966862 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
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Mechanisms of Action
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Properties
| Molecular Weight: 316.20 | Molecular Weight (Monoisotopic): 316.0646 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.39 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 3.04 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -0.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):