ID: ALA5288802
Chembl Id: CHEMBL5288802
Max Phase: Preclinical
Molecular Formula: C7H4BrN3O4S
Molecular Weight: 306.10
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cc(Br)cc2c1NC=NS2(=O)=O
Standard InChI: InChI=1S/C7H4BrN3O4S/c8-4-1-5(11(12)13)7-6(2-4)16(14,15)10-3-9-7/h1-3H,(H,9,10)
Standard InChI Key: DTWMSFNRYJPFLA-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: 306.10 | Molecular Weight (Monoisotopic): 304.9106 | AlogP: 1.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 101.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.99 | CX Basic pKa: ┄ | CX LogP: 1.71 | CX LogD: 1.71 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -1.13 |
| 1. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A.. (2020) Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus., 207 [PMID:32871344] [10.1016/j.ejmech.2020.112742] |
Source(1):
