General Information of the Compound
| Compound ID |
CP0405307
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| Compound Name |
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(4R)-3-[[2,5-dichloro-4-(hydroxymethyl)phenyl]methyl]-1,3-thiazolidin-4-yl]methanone
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| Structure |
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| Formula |
C23H25Cl2N3O2S
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| Molecular Weight |
478.445
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| Canonical SMILES |
OCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C23H25Cl2N3O2S/c24-18-10-16(12-29)19(25)9-15(18)11-26-14-31-13-22(26)23(30)28-8-7-27(17-5-6-17)20-3-1-2-4-21(20)28/h1-4,9-10,17,22,29H,5-8,11-14H2/t22-/m0/s1
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| InChIKey |
KGNNVYXCRJJIPG-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: PT04975, G-protein coupled bile acid receptor 1
Protein ID: PT02509, G-protein coupled bile acid receptor 1