General Information of the Compound
| Compound ID |
CP0303128
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| Compound Name |
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide
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| Structure |
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| Formula |
C21H23F2N5O3S
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| Molecular Weight |
463.51
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| Canonical SMILES |
CCOc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@@]1(C)N=C(N)S[C@@]2(COC)C[C@@H]12
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| InChI |
InChI=1S/C21H23F2N5O3S/c1-4-31-16-9-25-14(8-26-16)18(29)27-11-5-12(17(23)13(22)6-11)20(2)15-7-21(15,10-30-3)32-19(24)28-20/h5-6,8-9,15H,4,7,10H2,1-3H3,(H2,24,28)(H,27,29)/t15-,20+,21+/m0/s1
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| InChIKey |
JMBJLUDMTZCGCO-IWMITWMQSA-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