General Information of the Compound
| Compound ID |
CP0375999
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| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(4-methoxy-benzyl)-2-oxo-5-(3-trifluoromethyl-phenyl)-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 |
C32H29F3N4O5
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| Molecular Weight |
606.601
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| Canonical SMILES |
COc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2cccc(c2)C(F)(F)F)cc1
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| InChI |
InChI=1S/C32H29F3N4O5/c1-19-15-20(2)38-30(37-19)44-28(29(41)42)31(22-7-6-8-23(16-22)32(33,34)35)25-9-4-5-10-26(25)39(27(40)17-36-31)18-21-11-13-24(43-3)14-12-21/h4-16,28,36H,17-18H2,1-3H3,(H,41,42)/t28-,31+/m1/s1
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| InChIKey |
FQXLGGFHDJJJJO-MVSFAKPFSA-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