General Information of the Compound
| Compound ID |
CP0450440
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| Compound Name |
4-[4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
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| Structure |
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| Formula |
C31H31F3N4O5
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| Molecular Weight |
596.606
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| Canonical SMILES |
OC(=O)C12CC3CC(C1)C(Oc1ccc(cc1)C(=O)NCCNC(=O)c1cn(nc1C(F)(F)F)-c1ccccc1)C(C3)C2
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| InChI |
InChI=1S/C31H31F3N4O5/c32-31(33,34)26-24(17-38(37-26)22-4-2-1-3-5-22)28(40)36-11-10-35-27(39)19-6-8-23(9-7-19)43-25-20-12-18-13-21(25)16-30(14-18,15-20)29(41)42/h1-9,17-18,20-21,25H,10-16H2,(H,35,39)(H,36,40)(H,41,42)
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| InChIKey |
DXSFEUTZXWVERY-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