General Information of the Compound
| Compound ID |
CP0405617
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| Compound Name |
5-(diaminomethylideneamino)-2-[[4-[[5-[(3,4-dimethoxyphenyl)sulfanylmethyl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoyl]amino]pentanoic acid
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| Structure |
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| Formula |
C32H33F3N6O5S2
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| Molecular Weight |
702.781
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| Canonical SMILES |
COc1ccc(SCc2cnc(SCc3c(F)cc(cc3F)C(=O)NC(CCCNC(N)=N)C(O)=O)n2-c2ccc(F)cc2)cc1OC
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| InChI |
InChI=1S/C32H33F3N6O5S2/c1-45-27-10-9-22(14-28(27)46-2)47-16-21-15-39-32(41(21)20-7-5-19(33)6-8-20)48-17-23-24(34)12-18(13-25(23)35)29(42)40-26(30(43)44)4-3-11-38-31(36)37/h5-10,12-15,26H,3-4,11,16-17H2,1-2H3,(H,40,42)(H,43,44)(H4,36,37,38)
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| InChIKey |
KHXXUSRIAHCSJE-UHFFFAOYSA-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