General Information of the Compound
| Compound ID |
CP0363206
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| Compound Name |
6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-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 |
C24H21F2N5OS
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| Molecular Weight |
465.529
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| Canonical SMILES |
C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F
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| InChI |
InChI=1S/C24H21F2N5OS/c1-23(20-11-24(20,33-22(28)30-23)21(32)31-7-2-8-31)16-9-14(3-5-17(16)25)10-18(26)19-6-4-15(12-27)13-29-19/h3-6,9-10,13,20H,2,7-8,11H2,1H3,(H2,28,30)/b18-10-/t20-,23+,24-/m0/s1
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| InChIKey |
HLXYTIWCONMVCO-GQRGEFGTSA-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