General Information of the Compound
| Compound ID |
CP0391950
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| Compound Name |
5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid
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| Structure |
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| Formula |
C27H31Cl2N3O3S
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| Molecular Weight |
548.536
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| Canonical SMILES |
OC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C27H31Cl2N3O3S/c28-21-14-19(22(29)13-18(21)5-1-4-8-26(33)34)15-30-17-36-16-25(30)27(35)32-12-11-31(20-9-10-20)23-6-2-3-7-24(23)32/h2-3,6-7,13-14,20,25H,1,4-5,8-12,15-17H2,(H,33,34)/t25-/m0/s1
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| InChIKey |
XXVPAMAQUQADFR-VWLOTQADSA-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