General Information of the Compound
| Compound ID |
CP0508733
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| Compound Name |
6-(4-(3-((9R,11S)-7-Amino-9-methyl-11-oxido-2,3,4,5,9,10-hexahydro-[1,2,4]thiadiazino[1,2-a][1,2,7]thiadiazepin-9-yl)-4-fluorophenyl)-1H-1,2,3-triazol-1-yl)nicotinonitrile 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C22H22FN9OS
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| Molecular Weight |
479.545
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| Canonical SMILES |
C[C@]1(C[S@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)-c1cn(nn1)-c1ccc(cn1)C#N
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| InChI |
InChI=1S/C22H22FN9OS/c1-22(14-34(33)27-8-2-3-9-32(34)21(25)28-22)17-10-16(5-6-18(17)23)19-13-31(30-29-19)20-7-4-15(11-24)12-26-20/h4-7,10,12-13H,2-3,8-9,14H2,1H3,(H2,25,28)/t22-,34-/m0/s1
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| InChIKey |
HMXDSFCDXRAART-RIPCNWKXSA-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