General Information of the Compound
| Compound ID |
CP0498902
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| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-((S)-2-oxo-1-phenethyl-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 |
C31H30N4O4
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| Molecular Weight |
522.605
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(CCc3ccccc3)c3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C31H30N4O4/c1-21-19-22(2)34-30(33-21)39-28(29(37)38)31(24-13-7-4-8-14-24)25-15-9-10-16-26(25)35(27(36)20-32-31)18-17-23-11-5-3-6-12-23/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,37,38)/t28-,31+/m1/s1
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| InChIKey |
JQAHCXASBUTBKC-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