General Information of the Compound
| Compound ID |
CP0492667
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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-yl}-butyric acid
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| Structure |
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| Formula |
C27H28N4O6
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| Molecular Weight |
504.543
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(CCCC(O)=O)c3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C27H28N4O6/c1-17-15-18(2)30-26(29-17)37-24(25(35)36)27(19-9-4-3-5-10-19)20-11-6-7-12-21(20)31(22(32)16-28-27)14-8-13-23(33)34/h3-7,9-12,15,24,28H,8,13-14,16H2,1-2H3,(H,33,34)(H,35,36)/t24-,27+/m1/s1
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| InChIKey |
BYBPPGGQNVVISN-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