General Information of the Compound
| Compound ID |
CP0869756
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| Compound Name |
(R)-2-(2-Aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydroxy-(phenyl)methyl)pyrrolidin-2-yl)methyl)phenyl)butanamide
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| Structure |
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| Formula |
C25H30N4O2S
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| Molecular Weight |
450.608
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| Canonical SMILES |
CC[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1
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| InChI |
InChI=1S/C25H30N4O2S/c1-2-20(22-15-32-25(26)29-22)24(31)28-18-10-8-16(9-11-18)14-19-12-13-21(27-19)23(30)17-6-4-3-5-7-17/h3-11,15,19-21,23,27,30H,2,12-14H2,1H3,(H2,26,29)(H,28,31)/t19-,20+,21+,23+/m0/s1
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| InChIKey |
MVFBAUBSQIGJEG-ZZLPTCMGSA-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