ID: ALA225602
Chembl Id: CHEMBL225602
Cas Number: 92433-18-6
PubChem CID: 5270816
Max Phase: Preclinical
Molecular Formula: C15H12BrN3S
Molecular Weight: 346.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(Nc2nnc(-c3ccc(Br)cc3)s2)cc1
Standard InChI: InChI=1S/C15H12BrN3S/c1-10-2-8-13(9-3-10)17-15-19-18-14(20-15)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,17,19)
Standard InChI Key: GBYLUTDNWQNRBR-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 346.25 | Molecular Weight (Monoisotopic): 344.9935 | AlogP: 5.02 | #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: 11.09 | CX Basic pKa: 0.21 | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -2.02 |
| 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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