inupadenant Report issue

Small molecule Experimental

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Chemistry

Mol. Mass

604.67

ALogP

2.2

Rule of 5

No

Rule of 3

No
Details
  • SMILES: C[S@+]([O-])CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
  • InChIKey: QYCCLUSYHJXDEX-RWYGWLOXSA-N
    InChI=1S/C25H26F2N8O4S2/c1-41(37)12-11-39-19-14-17(15(26)13-16(19)27)33-7-4-32(5-8-33)6-9-34-22-20(40-25(34)36)23-29-21(18-3-2-10-38-18)31-35(23)24(28)30-22/h2-3,10,13-14H,4-9,11-12H2,1H3,(H2,28,30)/t41-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL4650331   ChEMBL
inupadenant

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