General Information of the Compound
| Compound ID |
CP0248614
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| Compound Name |
(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
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| Structure |
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| Formula |
C23H22F2N6O3S
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| Molecular Weight |
500.531
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| Canonical SMILES |
CN(C)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F
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| InChI |
InChI=1S/C23H22F2N6O3S/c1-5-6-34-17-11-27-15(10-28-17)19(32)29-12-7-13(18(25)14(24)8-12)22(2)16-9-23(16,20(33)31(3)4)35-21(26)30-22/h1,7-8,10-11,16H,6,9H2,2-4H3,(H2,26,30)(H,29,32)/t16-,22+,23-/m0/s1
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| InChIKey |
PENUXFUKWLPNBH-FNVCAUGXSA-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