| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2230130
Max Phase: Preclinical
Molecular Formula: C8H7N3S2
Molecular Weight: 209.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(SSc2nc[nH]n2)cc1
Standard InChI: InChI=1S/C8H7N3S2/c1-2-4-7(5-3-1)12-13-8-9-6-10-11-8/h1-6H,(H,9,10,11)
Standard InChI Key: KKOWQHRUIWUIQU-UHFFFAOYSA-N
Associated Targets(non-human)
Acetolactate synthase 354 Activities
Brassica rapa subsp. oleifera 1696 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 209.30 | Molecular Weight (Monoisotopic): 209.0081 | AlogP: 2.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.62 | CX Basic pKa: 0.44 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.79 | Np Likeness Score: -1.04 |
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):