ID: ALA5207151
Chembl Id: CHEMBL5207151
PubChem CID: 5345901
Max Phase: Preclinical
Molecular Formula: C23H20ClN3O4S
Molecular Weight: 469.95
Associated Items:
Canonical SMILES: COc1cc(/C=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc(OC)c1OC
Standard InChI: InChI=1S/C23H20ClN3O4S/c1-13-17(9-14-10-19(29-2)21(31-4)20(11-14)30-3)22(28)27(26-13)23-25-18(12-32-23)15-5-7-16(24)8-6-15/h5-12H,1-4H3/b17-9-
Standard InChI Key: YZHJLLZOAWUZLP-MFOYZWKCSA-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: 469.95 | Molecular Weight (Monoisotopic): 469.0863 | AlogP: 5.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.29 |
| 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] |
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