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BRUGUIESULFUROL
ID: ALA2419097
Max Phase: Preclinical
Molecular Formula: C3H6O3S2
Molecular Weight: 154.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)C[C@H](O)CS1
Standard InChI: InChI=1S/C3H6O3S2/c4-3-1-7-8(5,6)2-3/h3-4H,1-2H2/t3-/m1/s1
Standard InChI Key: NGIJTYOKLKCHNE-GSVOUGTGSA-N
Associated Targets(Human)
Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
Protein-tyrosine phosphatase 2C 2297 Activities
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Protein-tyrosine phosphatase 1C 687 Activities
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T-cell protein-tyrosine phosphatase 1317 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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Molecule Features
| Natural Product: Yes | 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: 154.21 | Molecular Weight (Monoisotopic): 153.9758 | AlogP: -0.58 | #Rotatable Bonds: 0 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: | CX LogP: -0.97 | CX LogD: -0.97 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.47 | Np Likeness Score: -0.16 |
References
| 1. Chen J, Jiang CS, Ma WQ, Gao LX, Gong JX, Li JY, Li J, Guo YW.. (2013) The first synthesis of natural disulfide bruguiesulfurol and biological evaluation of its derivatives as a novel scaffold for PTP1B inhibitors., 23 (18): [PMID:23942421] [10.1016/j.bmcl.2013.07.039] |
Source
Source(1):