simenepag isopropyl Report issue

Small molecule Experimental
AACT ChEMBL DrugBank PubChem

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Chemistry

Mol. Mass

473.64

ALogP

5.64

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)OC(C)C)s2)cc1
  • InChIKey: MSIIJNOQQWRTFC-GGAORHGYSA-N
    InChI=1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2105710   ChEMBL
simenepag isopropyl

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