| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4283830
Max Phase: Preclinical
Molecular Formula: C16H16N4O6S2
Molecular Weight: 424.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CSc1nnc(COc2ccc3nc(NC(=O)OC)sc3c2)o1
Standard InChI: InChI=1S/C16H16N4O6S2/c1-3-24-13(21)8-27-16-20-19-12(26-16)7-25-9-4-5-10-11(6-9)28-14(17-10)18-15(22)23-2/h4-6H,3,7-8H2,1-2H3,(H,17,18,22)
Standard InChI Key: GSRCLSPFHMKPEJ-UHFFFAOYSA-N
Associated Targets(non-human)
Paramphistomum 98 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: 424.46 | Molecular Weight (Monoisotopic): 424.0511 | AlogP: 3.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.67 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 1.35 | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -2.52 |
References
| 1. Omar AMME, Aboulwafa OM, Issa DAE, El-Shoukrofy MSM, Amr ME, El-Ashmawy IM.. (2017) Design, facile synthesis and anthelmintic activity of new O-substituted 6-methoxybenzothiazole-2-carbamates. Part II., 8 (7): [PMID:30108855] [10.1039/C7MD00140A] |
Source
Source(1):