General Information of the Compound
| Compound ID |
CP0347362
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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-prop-2-ynoxypyridine-2-carboxamide
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| Structure |
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| Formula |
C23H22F2N4O3S
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| Molecular Weight |
472.517
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| Canonical SMILES |
COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(NC(=O)c2ccc(OCC#C)cn2)cc(F)c1F
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| InChI |
InChI=1S/C23H22F2N4O3S/c1-4-7-32-14-5-6-17(27-11-14)20(30)28-13-8-15(19(25)16(24)9-13)22(2)18-10-23(18,12-31-3)33-21(26)29-22/h1,5-6,8-9,11,18H,7,10,12H2,2-3H3,(H2,26,29)(H,28,30)/t18-,22+,23+/m0/s1
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| InChIKey |
XMBDVYLJVOJVAJ-CDNPAEQRSA-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