General Information of the Compound
| Compound ID |
CP0449870
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| Compound Name |
(S)-[(S)-5-Cyclohexyl-1-(4-methoxy-benzyl)-2-oxo-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 |
C31H36N4O5
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| Molecular Weight |
544.652
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| Canonical SMILES |
COc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)C2CCCCC2)cc1
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| InChI |
InChI=1S/C31H36N4O5/c1-20-17-21(2)34-30(33-20)40-28(29(37)38)31(23-9-5-4-6-10-23)25-11-7-8-12-26(25)35(27(36)18-32-31)19-22-13-15-24(39-3)16-14-22/h7-8,11-17,23,28,32H,4-6,9-10,18-19H2,1-3H3,(H,37,38)/t28-,31+/m1/s1
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| InChIKey |
PYYAHQASPOJSMT-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