General Information of the Compound
| Compound ID |
CP0452014
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| Compound Name |
8-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-1-one
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| Structure |
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| Formula |
C29H36N2O4
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| Molecular Weight |
476.617
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| Canonical SMILES |
CC1(C)CC2(CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)C(=O)O1
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| InChI |
InChI=1S/C29H36N2O4/c1-28(2)19-29(27(34)35-28)14-16-31(17-15-29)26(33)22-10-8-20(9-11-22)18-23-12-13-24(30-23)25(32)21-6-4-3-5-7-21/h3-11,23-25,30,32H,12-19H2,1-2H3/t23-,24+,25+/m0/s1
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| InChIKey |
ZXBAVROPOWOIGN-ISJGIBHGSA-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: PT01179, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor