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Small molecule Experimental
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Chemistry

Mol. Mass

521.64

ALogP

4.73

Rule of 5

No

Rule of 3

No
Details
  • SMILES: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)c1
  • InChIKey: CODQKEMYZZKQAE-QPVYNBJUSA-N
    InChI=1S/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/t23-,27-,28+/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL4297471   ChEMBL
mk-8666

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