General Information of the Compound
| Compound ID |
CP0357117
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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-fluorophenoxy)phenyl]imidazolidine-2,4-dione
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| Formula |
C37H40FN5O4
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| Molecular Weight |
637.756
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| Canonical SMILES |
CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C2CC2)CC1
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| InChI |
InChI=1S/C37H40FN5O4/c1-23(2)36(45)40-18-16-25(17-19-40)21-33(35-39-31-15-4-24(3)20-32(31)42(35)28-7-8-28)43-34(44)22-41(37(43)46)27-9-13-30(14-10-27)47-29-11-5-26(38)6-12-29/h4-6,9-15,20,23,25,28,33H,7-8,16-19,21-22H2,1-3H3/t33-/m0/s1
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| InChIKey |
NDOXPBRLGNIIBT-XIFFEERXSA-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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