ID: ALA5279352
Chembl Id: CHEMBL5279352
Max Phase: Preclinical
Molecular Formula: C9H12AsNS2
Molecular Weight: 273.26
Associated Items:
Canonical SMILES: Nc1cccc([As]2SCCCS2)c1
Standard InChI: InChI=1S/C9H12AsNS2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1,3-4,7H,2,5-6,11H2
Standard InChI Key: VWXNBPPXVSDPNT-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ |
| 1. 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] |
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