ID: ALA3786740
Chembl Id: CHEMBL3786740
PubChem CID: 127031835
Max Phase: Preclinical
Molecular Formula: C15H11Cl2N3OS
Molecular Weight: 352.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)cc1
Standard InChI: InChI=1S/C15H11Cl2N3OS/c1-21-11-5-2-9(3-6-11)14-19-20-15(22-14)18-10-4-7-12(16)13(17)8-10/h2-8H,1H3,(H,18,20)
Standard InChI Key: BBOVOXQEMVYCHF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 352.25 | Molecular Weight (Monoisotopic): 351.0000 | AlogP: 5.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.20 | CX Basic pKa: 0.24 | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -2.03 |
| 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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