General Information of the Compound
| Compound ID |
CP0411799
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| Compound Name |
(3R)-2-(3-fluoropropyl)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C31H44FN3O3
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| Molecular Weight |
525.709
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| Canonical SMILES |
CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCCF
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| InChI |
InChI=1S/C31H44FN3O3/c1-21(2)28(20-34-14-11-31(4,22(3)18-34)25-7-5-8-26(36)17-25)33-30(38)29-16-23-9-10-27(37)15-24(23)19-35(29)13-6-12-32/h5,7-10,15,17,21-22,28-29,36-37H,6,11-14,16,18-20H2,1-4H3,(H,33,38)/t22-,28+,29+,31+/m0/s1
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| InChIKey |
CREDBFDHPABKBD-MCLRFQSUSA-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: PT01460, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor