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ID: ALA1412237
Max Phase: Preclinical
Molecular Formula: C17H14FNO2
Molecular Weight: 283.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1
Standard InChI: InChI=1S/C17H14FNO2/c1-12(20)19-16-4-2-3-14(11-16)17(21)10-7-13-5-8-15(18)9-6-13/h2-11H,1H3,(H,19,20)/b10-7+
Standard InChI Key: GRFCLYLDLHMARH-JXMROGBWSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
microRNA 21 (64692 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ATM Tchem Serine-protein kinase ATM (4198 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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HepG2 (196354 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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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Vero (26788 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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
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Properties
| Molecular Weight: 283.30 | Molecular Weight (Monoisotopic): 283.1009 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):