General Information of the Compound
| Compound ID |
CP0538769
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| Compound Name |
6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-1-fluorovinyl)nicotinonitrile
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| Structure |
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| Formula |
C25H23F2N5OS
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| Molecular Weight |
479.556
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| Canonical SMILES |
C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F
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| InChI |
InChI=1S/C25H23F2N5OS/c1-24(21-12-25(21,34-23(29)31-24)22(33)32-8-2-3-9-32)17-10-15(4-6-18(17)26)11-19(27)20-7-5-16(13-28)14-30-20/h4-7,10-11,14,21H,2-3,8-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1
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| InChIKey |
BVIPSJSEJQGVKV-MYMUPAQMSA-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