General Information of the Compound
| Compound ID |
CP0530500
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| Compound Name |
3-[(1S)-1-(1-cyclopropyl-6-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione
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| Formula |
C38H43N5O5
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| Molecular Weight |
649.792
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| Canonical SMILES |
COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C3CC3)C2=O)cc1
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| InChI |
InChI=1S/C38H43N5O5/c1-24(2)37(45)40-19-17-26(18-20-40)22-34(36-39-32-16-5-25(3)21-33(32)42(36)28-6-7-28)43-35(44)23-41(38(43)46)27-8-10-30(11-9-27)48-31-14-12-29(47-4)13-15-31/h5,8-16,21,24,26,28,34H,6-7,17-20,22-23H2,1-4H3/t34-/m0/s1
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| InChIKey |
OFFSVVQQYMRBBV-UMSFTDKQSA-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: PT01286, Bile acid receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000148 | Huh-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 100000 nM
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TI
LI
LO
TS
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