General Information of the Compound
| Compound ID |
CP0135425
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| Compound Name |
(4R)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
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| Structure |
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| Formula |
C25H28N4O2S
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| Molecular Weight |
448.592
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| Canonical SMILES |
Cc1nc2[C@@H](CCc2s1)C(=O)Nc1ccc(C[C@@H]2CC[C@@H](N2)[C@H](O)c2cccnc2)cc1
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| InChI |
InChI=1S/C25H28N4O2S/c1-15-27-23-20(9-11-22(23)32-15)25(31)29-18-6-4-16(5-7-18)13-19-8-10-21(28-19)24(30)17-3-2-12-26-14-17/h2-7,12,14,19-21,24,28,30H,8-11,13H2,1H3,(H,29,31)/t19-,20+,21+,24+/m0/s1
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| InChIKey |
OCDCTMROVJZCQS-FBHSLPMESA-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
Protein ID: PT00871, Sodium-dependent serotonin transporter