General Information of the Compound
| Compound ID |
CP0404036
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| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(4-methoxy-benzyl)-2-oxo-5-m-tolyl-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 |
C32H32N4O5
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| Molecular Weight |
552.631
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| Canonical SMILES |
COc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2cccc(C)c2)cc1
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| InChI |
InChI=1S/C32H32N4O5/c1-20-8-7-9-24(16-20)32(29(30(38)39)41-31-34-21(2)17-22(3)35-31)26-10-5-6-11-27(26)36(28(37)18-33-32)19-23-12-14-25(40-4)15-13-23/h5-17,29,33H,18-19H2,1-4H3,(H,38,39)/t29-,32+/m1/s1
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| InChIKey |
DWRQMVBEIBBSTC-PPTMTGTBSA-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