General Information of the Compound
| Compound ID |
CP0548516
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| Compound Name |
(3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
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| Structure |
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| Formula |
C23H22FN5O5S
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| Molecular Weight |
499.524
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| Canonical SMILES |
CCOC(=O)C1=C(CN2CCOC[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)c(c1)C#N)c1nccs1
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| InChI |
InChI=1S/C23H22FN5O5S/c1-2-34-23(32)18-16(11-29-6-7-33-12-17(29)22(30)31)27-20(21-26-5-8-35-21)28-19(18)13-3-4-15(24)14(9-13)10-25/h3-5,8-9,17,19H,2,6-7,11-12H2,1H3,(H,27,28)(H,30,31)/t17-,19-/m0/s1
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| InChIKey |
MXAPIOFQLPGHQF-HKUYNNGSSA-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