firsocostat Report issue

Small molecule Experimental

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Chemistry

Mol. Mass

569.64

ALogP

3.95

Rule of 5

No

Rule of 3

No
Details
  • SMILES: COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
  • InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
    InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL3407547   ChEMBL
firsocostat

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