ID: ALA3785397
Chembl Id: CHEMBL3785397
PubChem CID: 127033152
Max Phase: Preclinical
Molecular Formula: C16H13Cl2N3S
Molecular Weight: 350.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)c(C)c1
Standard InChI: InChI=1S/C16H13Cl2N3S/c1-9-3-5-12(10(2)7-9)15-20-21-16(22-15)19-11-4-6-13(17)14(18)8-11/h3-8H,1-2H3,(H,19,21)
Standard InChI Key: PQIFUTSPGPCIKR-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: 350.27 | Molecular Weight (Monoisotopic): 349.0207 | AlogP: 5.87 | #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: 10.20 | CX Basic pKa: 0.23 | CX LogP: 6.13 | CX LogD: 6.13 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: -2.18 |
| 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] |
| 2. Awolade P, Cele N, Kerru N, Gummidi L, Oluwakemi E, Singh P.. (2020) Therapeutic significance of β-glucuronidase activity and its inhibitors: A review., 187 [PMID:31835168] [10.1016/j.ejmech.2019.111921] |
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