| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199703
Max Phase: Preclinical
Molecular Formula: C20H13BrN2O4S2
Molecular Weight: 489.37
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(C(Cc2ccccc2)C(=O)O)C1=O
Standard InChI: InChI=1S/C20H13BrN2O4S2/c21-11-6-7-13-12(9-11)15(17(24)22-13)16-18(25)23(20(28)29-16)14(19(26)27)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,22,24)(H,26,27)/b16-15-
Standard InChI Key: IQVADJFHSOSTEW-NXVVXOECSA-N
Associated Targets(Human)
Glucose-6-phosphate 1-dehydrogenase 778 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 489.37 | Molecular Weight (Monoisotopic): 487.9500 | AlogP: 3.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.71 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.02 | CX Basic pKa: | CX LogP: 4.39 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -0.90 |
References
| 1. Koperniku A, Garcia AA, Mochly-Rosen D.. (2022) Boosting the Discovery of Small Molecule Inhibitors of Glucose-6-Phosphate Dehydrogenase for the Treatment of Cancer, Infectious Diseases, and Inflammation., 65 (6.0): [PMID:35239352] [10.1021/acs.jmedchem.1c01577] |
Source
Source(1):