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ID: ALA3290761
Max Phase: Preclinical
Molecular Formula: C9H12AsNS2
Molecular Weight: 273.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc([As]2SCCCS2)cc1
Standard InChI: InChI=1S/C9H12AsNS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5H,1,6-7,11H2
Standard InChI Key: WONBTYJJKXSAKA-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 (67320 Activities)
TXNRD1 Tclin Thioredoxin reductase (269 Activities)
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HEK-293T (167025 Activities)
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HeLa (62764 Activities)
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HepG2 (196354 Activities)
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NB-4 (999 Activities)
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HEK293 (82097 Activities)
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MCF7 (126967 Activities)
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SGC-7901 (2773 Activities)
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SMMC-7721 (5516 Activities)
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GSR Tclin Glutathione reductase (335 Activities)
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Associated Targets(non-human)
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Gsr Glutathione reductase (4 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: 273.26 | Molecular Weight (Monoisotopic): 272.9627 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Liu Y, Duan D, Yao J, Zhang B, Peng S, Ma H, Song Y, Fang J.. (2014) Dithiaarsanes induce oxidative stress-mediated apoptosis in HL-60 cells by selectively targeting thioredoxin reductase., 57 (12): [PMID:24867309] [10.1021/jm500221p] |
| 2. Fan XY, Liu YJ, Cai YM, Wang AD, Xia YZ, Hu YJ, Jiang FL, Liu Y.. (2019) A mitochondria-targeted organic arsenical accelerates mitochondrial metabolic disorder and function injury., 27 (5): [PMID:30665675] [10.1016/j.bmc.2019.01.008] |
| 3. Song ZL, Zhang J, Xu Q, Shi D, Yao X, Fang J.. (2021) Structural Modification of Aminophenylarsenoxides Generates Candidates for Leukemia Treatment via Thioredoxin Reductase Inhibition., 64 (21.0): [PMID:34704769] [10.1021/acs.jmedchem.1c01441] |
Source
Source(1):