ID: ALA225065
Chembl Id: CHEMBL225065
Cas Number: 74959-54-9
PubChem CID: 5270812
Max Phase: Preclinical
Molecular Formula: C14H10BrN3S
Molecular Weight: 332.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Brc1ccc(-c2nnc(Nc3ccccc3)s2)cc1
Standard InChI: InChI=1S/C14H10BrN3S/c15-11-8-6-10(7-9-11)13-17-18-14(19-13)16-12-4-2-1-3-5-12/h1-9H,(H,16,18)
Standard InChI Key: YUBDYJWAAJSUFQ-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: 332.23 | Molecular Weight (Monoisotopic): 330.9779 | AlogP: 4.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.73 | CX Basic pKa: 0.20 | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -1.98 |
| 1. Oruç EE, Rollas S, Kandemirli F, Shvets N, Dimoglo AS.. (2004) 1,3,4-thiadiazole derivatives. Synthesis, structure elucidation, and structure-antituberculosis activity relationship investigation., 47 (27): [PMID:15615525] [10.1021/jm0495632] |
| 2. 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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