ID: ALA3359046
Chembl Id: CHEMBL3359046
PubChem CID: 1268381
Max Phase: Preclinical
Molecular Formula: C18H11BrN4O
Molecular Weight: 379.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c2ccccc2nc(-c2cccnc2)n1-c1ccc(Br)cn1
Standard InChI: InChI=1S/C18H11BrN4O/c19-13-7-8-16(21-11-13)23-17(12-4-3-9-20-10-12)22-15-6-2-1-5-14(15)18(23)24/h1-11H
Standard InChI Key: QJKZOSXRWXOYNF-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: 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: 379.22 | Molecular Weight (Monoisotopic): 378.0116 | AlogP: 3.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.02 | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -1.52 |
| 1. Masini T, Hirsch AK.. (2014) Development of inhibitors of the 2C-methyl-D-erythritol 4-phosphate (MEP) pathway enzymes as potential anti-infective agents., 57 (23): [PMID:25210872] [10.1021/jm5010978] |
| 2. 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] |
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