General Information of the Compound
| Compound ID |
CP0502821
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| Compound Name |
4-{(S)-5-[(S)-Carboxy-(4,6-dimethyl-pyrimidin-2-yloxy)-methyl]-2-oxo-5-phenyl-2,3,4,5-tetrahydro-benzo[e][1,4]diazepin-1-ylmethyl}-benzoic acid
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| Structure |
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| Formula |
C31H28N4O6
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| Molecular Weight |
552.587
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccc(cc3)C(O)=O)c3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C31H28N4O6/c1-19-16-20(2)34-30(33-19)41-27(29(39)40)31(23-8-4-3-5-9-23)24-10-6-7-11-25(24)35(26(36)17-32-31)18-21-12-14-22(15-13-21)28(37)38/h3-16,27,32H,17-18H2,1-2H3,(H,37,38)(H,39,40)/t27-,31+/m1/s1
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| InChIKey |
RITJHYCZRLLXJJ-JOMNFKBKSA-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