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ID: ALA1555935
Max Phase: Preclinical
Molecular Formula: C18H19FN4S
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1F
Standard InChI: InChI=1S/C18H19FN4S/c1-11-9-14(12(2)23(11)17-6-4-3-5-15(17)19)16-10-24-18(22-21-16)20-13-7-8-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,22)
Standard InChI Key: XYQOHLSKJGPUEZ-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 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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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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XBP1 Tchem X-box-binding protein 1 (1001 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 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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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HepG2 (196354 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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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 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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PAX8 Tchem Paired box protein Pax-8 (1910 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
luc Luciferase (1637 Activities)
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Cruzipain (33337 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)
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Plasmodium falciparum (966862 Activities)
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Giardia (1682 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.44 | Molecular Weight (Monoisotopic): 342.1314 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.15 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.92 | Np Likeness Score: -1.99 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):