General Information of the Compound
| Compound ID |
CP0438132
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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]-1H-indole-7-carboxamide;hydrochloride
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| Structure |
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| Formula |
C29H32ClN3O4
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| Molecular Weight |
522.045
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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)c1cccc2cc[nH]c12
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| InChI |
InChI=1S/C29H31N3O4.ClH/c33-21-7-6-18-14-22-29(35)10-8-20(31-27(34)19-3-1-2-17-9-12-30-24(17)19)26-28(29,23(18)25(21)36-26)11-13-32(22)15-16-4-5-16;/h1-3,6-7,9,12,16,20,22,26,30,33,35H,4-5,8,10-11,13-15H2,(H,31,34);1H/t20-,22+,26-,28-,29+;/m0./s1
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| InChIKey |
JKTZYEZYGYEPJJ-KKIGFEGMSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT02264, Kappa-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor