General Information of the Compound
| Compound ID |
CP0570946
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| Compound Name |
(3R)-3-[3-[[(2S)-2-[4-(5-chloropyridin-3-yl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]butanoic acid
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| Structure |
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| Formula |
C29H31ClN2O3
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| Molecular Weight |
491.031
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| Canonical SMILES |
C[C@H](CC(O)=O)c1cccc(NC(=O)[C@@H](C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C
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| InChI |
InChI=1S/C29H31ClN2O3/c1-18(14-27(33)34)25-8-5-9-26(19(25)2)32-29(35)28(21-6-3-4-7-21)22-12-10-20(11-13-22)23-15-24(30)17-31-16-23/h5,8-13,15-18,21,28H,3-4,6-7,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,28+/m1/s1
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| InChIKey |
ZMPUWAPOGIXWRT-WRHNGFHOSA-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
Protein ID: PT02025, Prostaglandin E synthase
Protein ID: PT05838, Prostaglandin E synthase