General Information of the Compound
| Compound ID |
CP0504944
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| Compound Name |
(S)-(5-Bromo-pyrimidin-2-yloxy)-((S)-1-methyl-2-oxo-5-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 |
C22H19BrN4O4
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| Molecular Weight |
483.322
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| Canonical SMILES |
CN1c2ccccc2[C@](NCC1=O)([C@H](Oc1ncc(Br)cn1)C(O)=O)c1ccccc1
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| InChI |
InChI=1S/C22H19BrN4O4/c1-27-17-10-6-5-9-16(17)22(26-13-18(27)28,14-7-3-2-4-8-14)19(20(29)30)31-21-24-11-15(23)12-25-21/h2-12,19,26H,13H2,1H3,(H,29,30)/t19-,22+/m1/s1
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| InChIKey |
QVGXUVBAAYSIBS-KNQAVFIVSA-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