ID: ALA5286240
Chembl Id: CHEMBL5286240
Max Phase: Preclinical
Molecular Formula: C11H6BrN5O2S
Molecular Weight: 352.17
Associated Items:
Canonical SMILES: O=C1OC(c2ccccc2Br)=NC(=S)C1c1nn[nH]n1
Standard InChI: InChI=1S/C11H6BrN5O2S/c12-6-4-2-1-3-5(6)9-13-10(20)7(11(18)19-9)8-14-16-17-15-8/h1-4,7H,(H,14,15,16,17)
Standard InChI Key: ZALJMXKXKJMOAI-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: | 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: 352.17 | Molecular Weight (Monoisotopic): 350.9426 | AlogP: 1.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.12 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.74 | CX Basic pKa: ┄ | CX LogP: 2.85 | CX LogD: 0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -0.93 |
| 1. Li J, Feng L, Liu L, Wang F, Ouyang L, Zhang L, Hu X, Wang G.. (2021) Recent advances in the design and discovery of synthetic tyrosinase inhibitors., 224 [PMID:34365131] [10.1016/j.ejmech.2021.113744] |
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