General Information of the Compound
| Compound ID |
CP0391925
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| Compound Name |
1-[5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
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| Structure |
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| Formula |
C32H43Cl2N5O5S
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| Molecular Weight |
680.699
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| Canonical SMILES |
OCC(CO)(CO)NC(=O)NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C32H43Cl2N5O5S/c33-25-15-23(26(34)14-22(25)6-2-1-5-11-35-31(44)36-32(18-40,19-41)20-42)16-37-21-45-17-29(37)30(43)39-13-12-38(24-9-10-24)27-7-3-4-8-28(27)39/h3-4,7-8,14-15,24,29,40-42H,1-2,5-6,9-13,16-21H2,(H2,35,36,44)/t29-/m0/s1
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| InChIKey |
FRSYLGNRCKCHRA-LJAQVGFWSA-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