General Information of the Compound
| Compound ID |
CP0436212
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| Compound Name |
4-43-49R,11R)-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)ethynyl)benzonitrile 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C23H22FN5OS
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| Molecular Weight |
435.528
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| Canonical SMILES |
C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)C#Cc1ccc(cc1)C#N
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| InChI |
InChI=1S/C23H22FN5OS/c1-23(16-31(30)27-12-2-3-13-29(31)22(26)28-23)20-14-18(10-11-21(20)24)7-4-17-5-8-19(15-25)9-6-17/h5-6,8-11,14H,2-3,12-13,16H2,1H3,(H2,26,28)/t23-,31+/m0/s1
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| InChIKey |
OPNMDNOJVVSABG-GTYOFVGBSA-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