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ID: ALA1725990
Max Phase: Preclinical
Molecular Formula: C14H13ClN4S
Molecular Weight: 304.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=NNC(=S)Nc1cccc(Cl)c1)c1ccccn1
Standard InChI: InChI=1S/C14H13ClN4S/c1-10(13-7-2-3-8-16-13)18-19-14(20)17-12-6-4-5-11(15)9-12/h2-9H,1H3,(H2,17,19,20)
Standard InChI Key: QJEQNMXYYQUOAY-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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HK1 Tchem Hexokinase type I (266 Activities)
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HKDC1 Tbio Putative hexokinase HKDC1 (676 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 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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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)
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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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T98G (1524 Activities)
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MCF7 (126967 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 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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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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LMP1 Latent membrane protein 1 (726 Activities)
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HSP90 (947 Activities)
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vpr Aberrant vpr protein (14595 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: 304.81 | Molecular Weight (Monoisotopic): 304.0549 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 2.88 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -2.45 |
References
| 1. PubChem BioAssay data set, |
| 2. Soares MA, Lessa JA, Mendes IC, Da Silva JG, Dos Santos RG, Salum LB, Daghestani H, Andricopulo AD, Day BW, Vogt A, Pesquero JL, Rocha WR, Beraldo H.. (2012) N⁴-Phenyl-substituted 2-acetylpyridine thiosemicarbazones: cytotoxicity against human tumor cells, structure-activity relationship studies and investigation on the mechanism of action., 20 (11): [PMID:22564383] [10.1016/j.bmc.2012.04.027] |
Source
Source(2):