timcodar Report issue

Small molecule Experimental
AACT DrugBank MeSH PubChem

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Chemistry

Mol. Mass

749.31

ALogP

7.07

Rule of 5

No

Rule of 3

No
Details
  • SMILES: COc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC
  • InChIKey: MQSMWZHHUGSULF-QNGWXLTQSA-N
    InChI=1S/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3/t37-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2059028   ChEMBL
timcodar

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