General Information of the Compound
| Compound ID |
CP0689423
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| Compound Name |
US9233111, 3
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| Synonyms |
PMID28705083-Compound-28
Pyrrolo[2,3-d]pyrimidine derivative 30
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| Structure |
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| Formula |
C31H33FN6O2S
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| Molecular Weight |
572.71
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| Canonical SMILES |
Cc1c(NC(=O)c2cc3c(s2)CCC(C)C3)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12
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| InChI |
InChI=1S/C31H33FN6O2S/c1-17-5-6-26-20(11-17)12-27(41-26)30(39)36-24-14-21(32)13-22(18(24)2)28-23-15-25(35-29(23)34-16-33-28)19-7-9-38(10-8-19)31(40)37(3)4/h7,12-17H,5-6,8-11H2,1-4H3,(H,36,39)(H,33,34,35)
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| InChIKey |
AFEUSBPUCPEXMI-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound