General Information of the Compound
| Compound ID |
CP0100405
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| Compound Name |
N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzamide
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| Structure |
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| Formula |
C23H26N4O2S
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| Molecular Weight |
422.554
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| Canonical SMILES |
Nc1nc(CNC(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1
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| InChI |
InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-25-22(29)17-8-6-15(7-9-17)12-18-10-11-20(26-18)21(28)16-4-2-1-3-5-16/h1-9,14,18,20-21,26,28H,10-13H2,(H2,24,27)(H,25,29)/t18-,20+,21+/m0/s1
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| InChIKey |
LXRVEDZSEUTBTI-CEWLAPEOSA-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