General Information of the Compound
| Compound ID |
CP0867117
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| Compound Name |
1-cyclohexylmethyl-3-(4-difluoromethoxyphenyl)-1-{2-[3-endo-(3-hydroxy-phenyl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}urea
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| Formula |
C30H39F2N3O3
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| Molecular Weight |
527.656
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| Canonical SMILES |
O=C(Nc1ccc(OC(F)F)cc1)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(O)c1)C2)CC1CCCCC1
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| InChI |
InChI=1S/C30H39F2N3O3/c31-29(32)38-28-13-9-24(10-14-28)33-30(37)34(20-21-5-2-1-3-6-21)15-16-35-25-11-12-26(35)18-23(17-25)22-7-4-8-27(36)19-22/h4,7-10,13-14,19,21,23,25-26,29,36H,1-3,5-6,11-12,15-18,20H2,(H,33,37)/t23-,25+,26-
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| InChIKey |
JYYHSCYKGHYWKI-YGTOKIDASA-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: PT01188, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor