ID: ALA3785754
Chembl Id: CHEMBL3785754
PubChem CID: 127034562
Max Phase: Preclinical
Molecular Formula: C17H17N3O2S
Molecular Weight: 327.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nnc(Nc3ccc(C)cc3)s2)c(OC)c1
Standard InChI: InChI=1S/C17H17N3O2S/c1-11-4-6-12(7-5-11)18-17-20-19-16(23-17)14-9-8-13(21-2)10-15(14)22-3/h4-10H,1-3H3,(H,18,20)
Standard InChI Key: PGZXRYGDQVGPER-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: 327.41 | Molecular Weight (Monoisotopic): 327.1041 | AlogP: 4.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.94 | CX Basic pKa: 0.03 | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.52 |
| 1. Salar U, Taha M, Ismail NH, Khan KM, Imran S, Perveen S, Wadood A, Riaz M.. (2016) Thiadiazole derivatives as New Class of β-glucuronidase inhibitors., 24 (8): [PMID:26994638] [10.1016/j.bmc.2016.03.020] |
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