General Information of the Compound
| Compound ID |
CP0095826
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| Compound Name |
(S)-(3,5-Dimethyl-phenoxy)-[(S)-2-oxo-5-phenyl-1-(2,4,6-trifluoro-benzyl)-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 |
C32H27F3N2O4
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| Molecular Weight |
560.572
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| Canonical SMILES |
Cc1cc(C)cc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc23)c2ccccc2)c1
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| InChI |
InChI=1S/C32H27F3N2O4/c1-19-12-20(2)14-23(13-19)41-30(31(39)40)32(21-8-4-3-5-9-21)25-10-6-7-11-28(25)37(29(38)17-36-32)18-24-26(34)15-22(33)16-27(24)35/h3-16,30,36H,17-18H2,1-2H3,(H,39,40)/t30-,32+/m1/s1
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| InChIKey |
SDXSGUVLSFVWRF-BHYZAODMSA-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