General Information of the Compound
| Compound ID |
CP0479012
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| Compound Name |
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-benzothiophene-4-carboxamide;hydrochloride
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| Structure |
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| Formula |
C29H31ClN2O4S
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| Molecular Weight |
539.097
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| Canonical SMILES |
Cl.Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cccc2sccc12
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| InChI |
InChI=1S/C29H30N2O4S.ClH/c32-21-7-6-17-14-23-29(34)10-8-20(30-27(33)19-2-1-3-22-18(19)9-13-36-22)26-28(29,24(17)25(21)35-26)11-12-31(23)15-16-4-5-16;/h1-3,6-7,9,13,16,20,23,26,32,34H,4-5,8,10-12,14-15H2,(H,30,33);1H/t20-,23+,26-,28-,29+;/m0./s1
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| InChIKey |
WXAIGWJXXHEMHA-HBJKKLOVSA-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: PT02264, Kappa-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor