ID: ALA3786304
Chembl Id: CHEMBL3786304
PubChem CID: 127034509
Max Phase: Preclinical
Molecular Formula: C16H14BrN3O2S
Molecular Weight: 392.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nnc(Nc3ccc(Br)cc3)s2)c(OC)c1
Standard InChI: InChI=1S/C16H14BrN3O2S/c1-21-12-7-8-13(14(9-12)22-2)15-19-20-16(23-15)18-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,18,20)
Standard InChI Key: AMXUSSOYGLXIIE-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: 392.28 | Molecular Weight (Monoisotopic): 390.9990 | AlogP: 4.73 | #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: 10.46 | CX Basic pKa: 0.02 | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | 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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