General Information of the Compound
| Compound ID |
CP0497791
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| Compound Name |
(S)-[(S)-1-(4-tert-Butyl-benzyl)-2-oxo-5-phenyl-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 |
C34H36N4O4
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| Molecular Weight |
564.686
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccc(cc3)C(C)(C)C)c3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C34H36N4O4/c1-22-19-23(2)37-32(36-22)42-30(31(40)41)34(26-11-7-6-8-12-26)27-13-9-10-14-28(27)38(29(39)20-35-34)21-24-15-17-25(18-16-24)33(3,4)5/h6-19,30,35H,20-21H2,1-5H3,(H,40,41)/t30-,34+/m1/s1
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| InChIKey |
GEKLWHMKKGCLLE-HKFHRXRESA-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