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ID: ALA1596719
Max Phase: Preclinical
Molecular Formula: C13H10FNOS
Molecular Weight: 247.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/Nc1ccccc1F)c1cccs1
Standard InChI: InChI=1S/C13H10FNOS/c14-10-4-1-2-5-11(10)15-8-7-12(16)13-6-3-9-17-13/h1-9,15H/b8-7+
Standard InChI Key: JXUWWEKQHKACJG-BQYQJAHWSA-N
Associated Targets(Human)
NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)
microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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NR1H2 Tchem LXR-beta (3841 Activities)
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Associated Targets(non-human)
PYK Pyruvate kinase (6726 Activities)
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luc Luciferase (1637 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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pfk 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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Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
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hsp-16.2 Heat shock protein Hsp-16.2 (213 Activities)
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skn-1 Protein skinhead-1 (1832 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: 247.29 | Molecular Weight (Monoisotopic): 247.0467 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.66 | Np Likeness Score: -2.05 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):