General Information of the Compound
| Compound ID |
CP0535174
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| Compound Name |
(1S,5S,6S)-5-[5-[(E)-2-(5-chloropyridin-2-yl)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
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| Formula |
C21H20ClF2N3OS
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| Molecular Weight |
435.927
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| Canonical SMILES |
COC[C@]12C[C@H]1[C@](CF)(N=C(N)S2)c1cc(\C=C\c2ccc(Cl)cn2)ccc1F
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| InChI |
InChI=1S/C21H20ClF2N3OS/c1-28-12-20-9-18(20)21(11-23,27-19(25)29-20)16-8-13(3-7-17(16)24)2-5-15-6-4-14(22)10-26-15/h2-8,10,18H,9,11-12H2,1H3,(H2,25,27)/b5-2+/t18-,20-,21-/m1/s1
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| InChIKey |
OQLQVZYNLHFGOD-ICCSCMJLSA-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