General Information of the Compound
| Compound ID |
CP0875210
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| Compound Name |
3-endo-(8-{2-[((S)-4-tert-butylamino-2-hydroxy-butyryl)-cyclohexylmethyl-amino]-ethyl}-8-aza-bicyclo[3.2.1]oct-3-yl)-benzamide
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| Formula |
C31H50N4O3
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| Molecular Weight |
526.766
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| Canonical SMILES |
CC(C)(C)NCC[C@H](O)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1
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| InChI |
InChI=1S/C31H50N4O3/c1-31(2,3)33-15-14-28(36)30(38)34(21-22-8-5-4-6-9-22)16-17-35-26-12-13-27(35)20-25(19-26)23-10-7-11-24(18-23)29(32)37/h7,10-11,18,22,25-28,33,36H,4-6,8-9,12-17,19-21H2,1-3H3,(H2,32,37)/t25-,26+,27-,28-/m0/s1
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| InChIKey |
JUCYXONUDQHDPV-PUHABZHSSA-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