| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA444464
Max Phase: Preclinical
Molecular Formula: C6H8N2O2S
Molecular Weight: 172.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)n1ccn(C)c1=S
Standard InChI: InChI=1S/C6H8N2O2S/c1-7-3-4-8(5(7)11)6(9)10-2/h3-4H,1-2H3
Standard InChI Key: XCMDFDISEGQDQT-UHFFFAOYSA-N
Associated Targets(Human)
Lactoperoxidase 15 Activities
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: 172.21 | Molecular Weight (Monoisotopic): 172.0306 | AlogP: 1.17 | #Rotatable Bonds: 0 |
| Polar Surface Area: 36.16 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.55 | Np Likeness Score: -0.80 |
References
| 1. Das D, Roy G, Mugesh G.. (2008) Antithyroid drug carbimazole and its analogues: synthesis and inhibition of peroxidase-catalyzed iodination of L-tyrosine., 51 (22): [PMID:18954039] [10.1021/jm800894m] |
Source
Source(1):