General Information of the Compound
Compound ID |
CP0349671
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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-(3,3,3-trifluoropropoxy)pyrazine-2-carboxamide
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Structure |
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Formula |
C22H22F5N5O3S
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Molecular Weight |
531.507
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Canonical SMILES |
COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(NC(=O)c2cnc(OCCC(F)(F)F)cn2)cc(F)c1F
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InChI |
InChI=1S/C22H22F5N5O3S/c1-20(15-7-21(15,10-34-2)36-19(28)32-20)12-5-11(6-13(23)17(12)24)31-18(33)14-8-30-16(9-29-14)35-4-3-22(25,26)27/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H2,28,32)(H,31,33)/t15-,20+,21+/m0/s1
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InChIKey |
PXXKPAMPVRIFRU-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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