General Information of the Compound
| Compound ID |
CP0401637
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| Compound Name |
(S)-[(S)-1-(4-Butyl-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
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| Structure |
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| Formula |
C34H36N4O4
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| Molecular Weight |
564.686
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| Canonical SMILES |
CCCCc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2ccccc2)cc1
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| InChI |
InChI=1S/C34H36N4O4/c1-4-5-11-25-16-18-26(19-17-25)22-38-29-15-10-9-14-28(29)34(35-21-30(38)39,27-12-7-6-8-13-27)31(32(40)41)42-33-36-23(2)20-24(3)37-33/h6-10,12-20,31,35H,4-5,11,21-22H2,1-3H3,(H,40,41)/t31-,34+/m1/s1
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| InChIKey |
LTFMLNPARFSYNA-FJQKOURKSA-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