ID: ALA3787317
Chembl Id: CHEMBL3787317
PubChem CID: 127034246
Max Phase: Preclinical
Molecular Formula: C15H12BrN3OS
Molecular Weight: 362.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(Nc2nnc(-c3ccc(Br)cc3)s2)c1
Standard InChI: InChI=1S/C15H12BrN3OS/c1-20-13-4-2-3-12(9-13)17-15-19-18-14(21-15)10-5-7-11(16)8-6-10/h2-9H,1H3,(H,17,19)
Standard InChI Key: DQNVGUPYIHTISC-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: 362.25 | Molecular Weight (Monoisotopic): 360.9884 | AlogP: 4.72 | #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: 10.30 | CX Basic pKa: 0.19 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -2.02 |
| 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] |
Source(1):
