ID: ALA3785645
Chembl Id: CHEMBL3785645
PubChem CID: 127032407
Max Phase: Preclinical
Molecular Formula: C16H15N3OS
Molecular Weight: 297.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1-c1nnc(Nc2ccc(C)cc2)s1
Standard InChI: InChI=1S/C16H15N3OS/c1-11-7-9-12(10-8-11)17-16-19-18-15(21-16)13-5-3-4-6-14(13)20-2/h3-10H,1-2H3,(H,17,19)
Standard InChI Key: ZEXYHUHGUONBNF-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: 297.38 | Molecular Weight (Monoisotopic): 297.0936 | AlogP: 4.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.90 | CX Basic pKa: | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -1.73 |
| 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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