General Information of the Compound
| Compound ID |
CP0851341
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| Compound Name |
N-adamantan-1-ylmethyl-N-{2-[3-endo-(3-hydroxyphenyl)-8-aza-bicyclo[3.2.1]oct-8-yl]-ethyl}succinamic acid Trifluoroacetate salt
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| Formula |
C32H43F3N2O6
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| Molecular Weight |
608.698
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| Canonical SMILES |
O=C(O)C(F)(F)F.O=C(O)CCC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(O)c1)C2)CC12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C30H42N2O4.C2HF3O2/c33-27-3-1-2-23(15-27)24-13-25-4-5-26(14-24)32(25)9-8-31(28(34)6-7-29(35)36)19-30-16-20-10-21(17-30)12-22(11-20)18-30;3-2(4,5)1(6)7/h1-3,15,20-22,24-26,33H,4-14,16-19H2,(H,35,36);(H,6,7)/t20?,21?,22?,24-,25+,26-,30?;
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| InChIKey |
MQRWDAVKHJLKJN-NYJDCCBZSA-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