General Information of the Compound
| Compound ID |
CP0445818
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| Compound Name |
N-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]-N',N'-dimethylpropane-1,3-diamine
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| Structure |
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| Formula |
C35H47N3O3
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| Molecular Weight |
557.779
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1c1ccc(NCCCN(C)C)cc1)OC
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| InChI |
InChI=1S/C35H47N3O3/c1-37(2)18-5-17-36-26-11-8-24(9-12-26)27-21-33-14-15-35(27,40-4)32-34(33)16-19-38(22-23-6-7-23)29(33)20-25-10-13-28(39-3)31(41-32)30(25)34/h8-13,23,27,29,32,36H,5-7,14-22H2,1-4H3/t27-,29-,32-,33-,34+,35-/m1/s1
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| InChIKey |
XCBYRMBIVBLEKI-YSZDWGKDSA-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: PT01526, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor