General Information of the Compound
| Compound ID |
CP0411576
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| Compound Name |
2-[4-[1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxyphenyl]acetic acid
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| Structure |
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| Formula |
C33H35F3N6O4
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| Molecular Weight |
636.675
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| Canonical SMILES |
OC(=O)Cc1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CCC[C@H](C2)C(=O)NCCc2ccc(cc2)C#N)cc1
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| InChI |
InChI=1S/C33H35F3N6O4/c34-33(35,36)32-39-28(41-16-12-27(13-17-41)46-26-9-7-23(8-10-26)18-30(43)44)19-29(40-32)42-15-1-2-25(21-42)31(45)38-14-11-22-3-5-24(20-37)6-4-22/h3-10,19,25,27H,1-2,11-18,21H2,(H,38,45)(H,43,44)/t25-/m1/s1
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| InChIKey |
SZGADYJZXQTEGD-RUZDIDTESA-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