General Information of the Compound
| Compound ID |
CP0517345
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| Compound Name |
6-((Z)-2-(3-((1S,5S,6S)-1-acetyl-3-amino-5-methyl-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 |
C22H18F2N4OS
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| Molecular Weight |
424.476
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| Canonical SMILES |
CC(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F
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| InChI |
InChI=1S/C22H18F2N4OS/c1-12(29)22-9-19(22)21(2,28-20(26)30-22)15-7-13(3-5-16(15)23)8-17(24)18-6-4-14(10-25)11-27-18/h3-8,11,19H,9H2,1-2H3,(H2,26,28)/b17-8-/t19-,21+,22+/m0/s1
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| InChIKey |
BXVBTUULDWOVOF-FQRJWFRCSA-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