General Information of the Compound
| Compound ID |
CP0425850
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| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(R)-5-(2-fluoro-phenyl)-1-(4-methoxy-benzyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
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| Structure |
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| Formula |
C31H29FN4O5
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| Molecular Weight |
556.594
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| Canonical SMILES |
COc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2ccccc2F)cc1
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| InChI |
InChI=1S/C31H29FN4O5/c1-19-16-20(2)35-30(34-19)41-28(29(38)39)31(23-8-4-6-10-25(23)32)24-9-5-7-11-26(24)36(27(37)17-33-31)18-21-12-14-22(40-3)15-13-21/h4-16,28,33H,17-18H2,1-3H3,(H,38,39)/t28-,31+/m1/s1
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| InChIKey |
WCPSMXYWDQGMJD-MVSFAKPFSA-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