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ID: ALA2229985
Max Phase: Preclinical
Molecular Formula: C9H8N4O2S2
Molecular Weight: 268.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(SSc2ccccc2[N+](=O)[O-])n[nH]1
Standard InChI: InChI=1S/C9H8N4O2S2/c1-6-10-9(12-11-6)17-16-8-5-3-2-4-7(8)13(14)15/h2-5H,1H3,(H,10,11,12)
Standard InChI Key: UTRPHTRRWQYBMX-UHFFFAOYSA-N
Associated Targets(non-human)
Acetolactate synthase 354 Activities
Brassica rapa subsp. oleifera 1696 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: 268.32 | Molecular Weight (Monoisotopic): 268.0089 | AlogP: 2.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 1.08 | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.52 | Np Likeness Score: -1.71 |
References
| 1. Shang J, Wang WM, Li YH, Song HB, Li ZM, Wang JG.. (2012) Synthesis, crystal structure, in vitro acetohydroxyacid synthase inhibition, in vivo herbicidal activity, and 3D-QSAR of new asymmetric aryl disulfides., 60 (34): [PMID:22905906] [10.1021/jf302206x] |
Source
Source(1):