General Information of the Compound
| Compound ID |
CP0384738
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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 methyl ester
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| Structure |
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| Formula |
C32H30N4O6
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| Molecular Weight |
566.614
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| Canonical SMILES |
COC(=O)c1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2ccccc2)cc1
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| InChI |
InChI=1S/C32H30N4O6/c1-20-17-21(2)35-31(34-20)42-28(29(38)39)32(24-9-5-4-6-10-24)25-11-7-8-12-26(25)36(27(37)18-33-32)19-22-13-15-23(16-14-22)30(40)41-3/h4-17,28,33H,18-19H2,1-3H3,(H,38,39)/t28-,32+/m1/s1
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| InChIKey |
MHZFPYMEACEGKL-NSJVFKKDSA-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