General Information of the Compound
| Compound ID |
CP0105650
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| Compound Name |
KRP-114V
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| Synonyms |
MK-4618
Vibegron
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| Structure |
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| Formula |
C26H28N4O3
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| Molecular Weight |
444.535
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| Canonical SMILES |
O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4nccc(=O)n34)cc2)N1)c1ccccc1
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| InChI |
InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1
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| InChIKey |
DJXRIQMCROIRCZ-XOEOCAAJSA-N
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| CAS |
1190389-15-1
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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: PT06423, Beta-3 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor
Protein ID: PT06057, Beta-3 adrenergic receptor
Protein ID: PT04360, Beta-3 adrenergic receptor
Protein ID: PT00871, Sodium-dependent serotonin transporter
Clinical Information about the Compound