ID: ALA4293775
Chembl Id: CHEMBL4293775
PubChem CID: 145987921
Max Phase: Preclinical
Molecular Formula: C15H14N4O4S2
Molecular Weight: 378.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCSc1nnc(COc2ccc3nc(NC(=O)OC)sc3c2)o1
Standard InChI: InChI=1S/C15H14N4O4S2/c1-3-6-24-15-19-18-12(23-15)8-22-9-4-5-10-11(7-9)25-13(16-10)17-14(20)21-2/h3-5,7H,1,6,8H2,2H3,(H,16,17,20)
Standard InChI Key: GZTKLYQAALXQBB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 378.44 | Molecular Weight (Monoisotopic): 378.0456 | AlogP: 3.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.37 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.11 | CX Basic pKa: 1.35 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -2.58 |
| 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] |
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