ID: ALA1521758
Chembl Id: CHEMBL1521758
Cas Number: 333311-00-5
PubChem CID: 746362
Max Phase: Preclinical
Molecular Formula: C18H17NO3S
Molecular Weight: 327.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1
Standard InChI: InChI=1S/C18H17NO3S/c1-12-7-8-13(2)18(11-12)23(21,22)19-16-9-10-17(20)15-6-4-3-5-14(15)16/h3-11,19-20H,1-2H3
Standard InChI Key: SEBVJYWOFMIHFC-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 327.41 | Molecular Weight (Monoisotopic): 327.0929 | AlogP: 3.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.83 | CX Basic pKa: ┄ | CX LogP: 4.17 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.28 |
| 1. PubChem BioAssay data set, |
| 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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