General Information of the Compound
| Compound ID |
CP0087825
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| Compound Name |
3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyridin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
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| Structure |
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| Formula |
C23H19FN6OS
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| Molecular Weight |
446.511
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| Canonical SMILES |
CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N
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| InChI |
InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1
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| InChIKey |
CHTLTXJCMNCJSN-MBSDFSHPSA-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