General Information of the Compound
| Compound ID |
CP0502159
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| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(2-methoxy-ethoxymethyl)-2-oxo-5-phenyl-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 |
C27H30N4O6
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| Molecular Weight |
506.559
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| Canonical SMILES |
COCCOCN1c2ccccc2[C@](NCC1=O)([C@H](Oc1nc(C)cc(C)n1)C(O)=O)c1ccccc1
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| InChI |
InChI=1S/C27H30N4O6/c1-18-15-19(2)30-26(29-18)37-24(25(33)34)27(20-9-5-4-6-10-20)21-11-7-8-12-22(21)31(23(32)16-28-27)17-36-14-13-35-3/h4-12,15,24,28H,13-14,16-17H2,1-3H3,(H,33,34)/t24-,27+/m1/s1
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| InChIKey |
WLXMNQFBLVMITG-SQHAQQRYSA-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