General Information of the Compound
| Compound ID |
CP0405314
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| Compound Name |
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(4R)-3-[(2,5-dichlorophenyl)methyl]-2,2-dimethyl-1,3-thiazolidin-4-yl]methanone
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| Structure |
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| Formula |
C24H27Cl2N3OS
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| Molecular Weight |
476.473
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| Canonical SMILES |
CC1(C)SC[C@H](N1Cc1cc(Cl)ccc1Cl)C(=O)N1CCN(C2CC2)c2ccccc12
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| InChI |
InChI=1S/C24H27Cl2N3OS/c1-24(2)29(14-16-13-17(25)7-10-19(16)26)22(15-31-24)23(30)28-12-11-27(18-8-9-18)20-5-3-4-6-21(20)28/h3-7,10,13,18,22H,8-9,11-12,14-15H2,1-2H3/t22-/m0/s1
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| InChIKey |
LHLAYHXMGVWVBK-QFIPXVFZSA-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: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1