| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2115456
Max Phase: Preclinical
Molecular Formula: C9H13NO2S2
Molecular Weight: 231.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)[C@@H]1CC2CC1[C@H](N=C=S)C2
Standard InChI: InChI=1S/C9H13NO2S2/c1-14(11,12)9-4-6-2-7(9)8(3-6)10-5-13/h6-9H,2-4H2,1H3/t6?,7?,8-,9-/m1/s1
Standard InChI Key: WVSWWSJVHYAETB-GEPGNKONSA-N
Associated Targets(non-human)
Quinone oxidoreductase 288 Activities
NAD(P)H dehydrogenase [quinone] 1 1058 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 231.34 | Molecular Weight (Monoisotopic): 231.0388 | AlogP: 1.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.11 | CX LogP: 0.79 | CX LogD: 0.79 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.53 | Np Likeness Score: 0.28 |
References
| 1. Posner GH, Cho CG, Green JV, Zhang Y, Talalay P.. (1994) Design and synthesis of bifunctional isothiocyanate analogs of sulforaphane: correlation between structure and potency as inducers of anticarcinogenic detoxication enzymes., 37 (1): [PMID:8289191] [10.1021/jm00027a021] |
| 2. Wilson AJ, Kerns JK, Callahan JF, Moody CJ.. (2013) Keap calm, and carry on covalently., 56 (19): [PMID:23837912] [10.1021/jm400224q] |
Source
Source(1):