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Small molecule Experimental

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Chemistry

Mol. Mass

584.5231

ALogP

4.88

Rule of 5

No

Rule of 3

No
Details
  • SMILES: O[C@@](CN1C=NN=N1)(C2=CC=C(F)C=C2F)C(F)(F)C3=NC=C(C=C3)C#CC4=CC=C(OCC5=CC=C(C=C5)C#N)C=C4
  • InChIKey: UDGASIIGNCBLSI-PMERELPUSA-N
    1S/C31H20F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2/t30-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL4594426   ChEMBL
vt-1598

AV9K9X720D   NCATS
vt-1598 *

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