General Information of the Compound
| Compound ID |
CP0888254
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| Compound Name |
3-endo-{8-[2-(3-benzo[1,3]dioxol-5-yl-1-cyclohexylmethylureido)ethyl]-8-azabicyclo[3.2.1]oct-3-yl}benzamide
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| Formula |
C31H40N4O4
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| Molecular Weight |
532.685
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| Canonical SMILES |
NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)Nc2ccc3c(c2)OCO3)c1
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| InChI |
InChI=1S/C31H40N4O4/c32-30(36)23-8-4-7-22(15-23)24-16-26-10-11-27(17-24)35(26)14-13-34(19-21-5-2-1-3-6-21)31(37)33-25-9-12-28-29(18-25)39-20-38-28/h4,7-9,12,15,18,21,24,26-27H,1-3,5-6,10-11,13-14,16-17,19-20H2,(H2,32,36)(H,33,37)/t24-,26+,27-
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| InChIKey |
JJEWXAPLQBWOOB-ROPJFGRJSA-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