ID: ALA3785959
Chembl Id: CHEMBL3785959
PubChem CID: 127034510
Max Phase: Preclinical
Molecular Formula: C16H14BrN3S
Molecular Weight: 360.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2nnc(Nc3cccc(Br)c3)s2)c(C)c1
Standard InChI: InChI=1S/C16H14BrN3S/c1-10-6-7-14(11(2)8-10)15-19-20-16(21-15)18-13-5-3-4-12(17)9-13/h3-9H,1-2H3,(H,18,20)
Standard InChI Key: KJNCLZFGPWOFEX-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: 360.28 | Molecular Weight (Monoisotopic): 359.0092 | AlogP: 5.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.41 | CX Basic pKa: 0.23 | CX LogP: 5.69 | CX LogD: 5.69 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -2.07 |
| 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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