General Information of the Compound
| Compound ID |
CP0377322
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| Compound Name |
3-{4-[1-(1,4-dioxa-spiro[4.5]dec-8-yl)-3-(4-trifluoromethoxy-phenyl)-ureidomethyl]-benzoylamino}-propionic acid
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| Structure |
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| Formula |
C27H30F3N3O7
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| Molecular Weight |
565.545
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| Canonical SMILES |
OC(=O)CCNC(=O)c1ccc(CN(C2CCC3(CC2)OCCO3)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
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| InChI |
InChI=1S/C27H30F3N3O7/c28-27(29,30)40-22-7-5-20(6-8-22)32-25(37)33(21-9-12-26(13-10-21)38-15-16-39-26)17-18-1-3-19(4-2-18)24(36)31-14-11-23(34)35/h1-8,21H,9-17H2,(H,31,36)(H,32,37)(H,34,35)
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| InChIKey |
KJNAPBPPSXNLBM-UHFFFAOYSA-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