General Information of the Compound
| Compound ID |
CP0416615
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| Compound Name |
1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
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| Structure |
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| Formula |
C31H41FN2O5
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| Molecular Weight |
540.676
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| Canonical SMILES |
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(CC)c(F)c1)C(O)=O)c1ccc2OCCOc2c1
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| InChI |
InChI=1S/C31H41FN2O5/c1-4-7-13-33(14-8-5-2)28(35)20-34-19-24(22-11-12-26-27(18-22)39-16-15-38-26)29(31(36)37)30(34)23-10-9-21(6-3)25(32)17-23/h9-12,17-18,24,29-30H,4-8,13-16,19-20H2,1-3H3,(H,36,37)/t24-,29-,30+/m1/s1
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| InChIKey |
NRDKXLWFPVYSKL-DQWNXYKBSA-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: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor