ID: ALA3786874
Chembl Id: CHEMBL3786874
PubChem CID: 127034245
Max Phase: Preclinical
Molecular Formula: C19H21N3S
Molecular Weight: 323.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)cc1
Standard InChI: InChI=1S/C19H21N3S/c1-13-5-11-16(12-6-13)20-18-22-21-17(23-18)14-7-9-15(10-8-14)19(2,3)4/h5-12H,1-4H3,(H,20,22)
Standard InChI Key: WCBZIUPAAZWUKH-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: 323.47 | Molecular Weight (Monoisotopic): 323.1456 | AlogP: 5.55 | #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: 11.11 | CX Basic pKa: 0.24 | CX LogP: 5.96 | CX LogD: 5.96 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.69 | 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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