ID: ALA1556277
Chembl Id: CHEMBL1556277
Cas Number: 681170-87-6
PubChem CID: 4357675
Max Phase: Preclinical
Molecular Formula: C17H13N3O3S
Molecular Weight: 339.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1nc(-c2ccccn2)cs1)C1COc2ccccc2O1
Standard InChI: InChI=1S/C17H13N3O3S/c21-16(15-9-22-13-6-1-2-7-14(13)23-15)20-17-19-12(10-24-17)11-5-3-4-8-18-11/h1-8,10,15H,9H2,(H,19,20,21)
Standard InChI Key: FCUDBLATUCYZEH-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: 339.38 | Molecular Weight (Monoisotopic): 339.0678 | AlogP: 2.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.58 | CX Basic pKa: 1.15 | CX LogP: 3.15 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.54 |
| 1. PubChem BioAssay data set, |
| 2. Ballell, L., Bates, R. H., Young, R. J., Alvarez-Gomez, D., Alvarez-Ruiz, E., Barroso, V., Blanco, D., Crespo, B., Escribano, J., Gonzalez, R., Lozano, S., Huss, S., Santos-Villarejo, A., Martin-Plaza, J. J., Mendoza, A., Rebollo-Lopez, M. J., Remuinan-Blanco, M., Lavandera, J. L., Perez-Herran, E., Gamo-Benito, F. J., Garcia-Bustos, J. F., Barros, D., Castro, J. P. and Cammack, N. GSK Tuberculosis Screening Data, [10.6019/CHEMBL2095176] |
| 3. Krajnak K, Dahl R.. (2018) Small molecule SUMOylation activators are novel neuroprotective agents., 28 (3): [PMID:29269215] [10.1016/j.bmcl.2017.12.028] |
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