ID: ALA3785812
Chembl Id: CHEMBL3785812
PubChem CID: 127033030
Max Phase: Preclinical
Molecular Formula: C18H18BrN3S
Molecular Weight: 388.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(-c2nnc(Nc3ccc(Br)cc3)s2)cc1
Standard InChI: InChI=1S/C18H18BrN3S/c1-18(2,3)13-6-4-12(5-7-13)16-21-22-17(23-16)20-15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,20,22)
Standard InChI Key: OORAJQNPTLUCTK-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: 388.33 | Molecular Weight (Monoisotopic): 387.0405 | AlogP: 6.01 | #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: 10.63 | CX Basic pKa: 0.23 | CX LogP: 6.21 | CX LogD: 6.21 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.91 |
| 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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