General Information of the Compound
| Compound ID |
CP0445448
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| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,4,6-trimethyl-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 |
C33H34N4O4
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| Molecular Weight |
550.659
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| Canonical SMILES |
Cc1cc(C)c(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2ccccc2)c(C)c1
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| InChI |
InChI=1S/C33H34N4O4/c1-20-15-21(2)26(22(3)16-20)19-37-28-14-10-9-13-27(28)33(34-18-29(37)38,25-11-7-6-8-12-25)30(31(39)40)41-32-35-23(4)17-24(5)36-32/h6-17,30,34H,18-19H2,1-5H3,(H,39,40)/t30-,33+/m1/s1
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| InChIKey |
YFGVPMLVIXUCGP-NDKRRWIDSA-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