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ID: ALA1308898
Max Phase: Preclinical
Molecular Formula: C12H7ClN2OS3
Molecular Weight: 326.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1cccs1
Standard InChI: InChI=1S/C12H7ClN2OS3/c13-10-4-3-8(19-10)7-6-18-12(14-7)15-11(16)9-2-1-5-17-9/h1-6H,(H,14,15,16)
Standard InChI Key: SZEJCYRSPJKVSH-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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H4 (3266 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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F12 Tchem Coagulation factor XII (1450 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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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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POLH Tchem DNA polymerase eta (21678 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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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
Cruzipain (33337 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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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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vpr Aberrant vpr protein (14595 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: 326.86 | Molecular Weight (Monoisotopic): 325.9409 | AlogP: 4.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.49 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -3.11 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):