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Small molecule Experimental

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Chemistry

Mol. Mass

487.56

ALogP

2.78

Rule of 5

Yes

Rule of 3

No
Details
  • SMILES: COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
  • InChIKey: QYCXWOACFWMQFO-WZWZCULESA-N
    InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3/t20-,23-,25-,27+,28+/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL4303782   ChEMBL
zotatifin

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