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ID: ALA1378634
Max Phase: Preclinical
Molecular Formula: C17H10F3NO4
Molecular Weight: 349.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C17H10F3NO4/c18-17(19,20)10-7-5-9(6-8-10)15(24)21-16(25)13(22)11-3-1-2-4-12(11)14(16)23/h1-8,25H,(H,21,24)
Standard InChI Key: MCLXGPFUHLXFEK-UHFFFAOYSA-N
Associated Targets(Human)
GALK1 Tbio Galactokinase (959 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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PPP1CA Tchem Serine/threonine protein phosphatase PP1-alpha catalytic subunit (133 Activities)
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PPP5C Serine/threonine-protein phosphatase (127 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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SENP8 Tchem Sentrin-specific protease 8 (1687 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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SENP7 Tchem Sentrin-specific protease 7 (1073 Activities)
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SENP6 Tchem Sentrin-specific protease 6 (1074 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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GMNN Tbio Geminin (128009 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ISPE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (23 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: 349.26 | Molecular Weight (Monoisotopic): 349.0562 | AlogP: 2.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.68 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -0.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):