General Information of the Compound
| Compound ID |
CP0397495
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| Compound Name |
[(1S,2S,10R,18R)-6-(4-chlorophenyl)-13-hydroxy-19-methyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-2-yl] 3-phenylpropanoate
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| Structure |
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| Formula |
C35H31ClN2O4
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| Molecular Weight |
579.096
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| Canonical SMILES |
CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@]3(Cc1cc(cnc41)-c1ccc(Cl)cc1)OC(=O)CCc1ccccc1)ccc5O
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| InChI |
InChI=1S/C35H31ClN2O4/c1-38-16-15-34-30-23-10-13-27(39)32(30)41-33(34)31-24(17-25(20-37-31)22-8-11-26(36)12-9-22)19-35(34,28(38)18-23)42-29(40)14-7-21-5-3-2-4-6-21/h2-6,8-13,17,20,28,33,39H,7,14-16,18-19H2,1H3/t28-,33+,34+,35-/m1/s1
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| InChIKey |
IJYIYBWQZQDHRW-JJVQHPENSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor