General Information of the Compound
| Compound ID |
CP0130277
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| Compound Name |
(S)-[(S)-5-Biphenyl-3-yl-2-oxo-1-(2,4,6-trifluoro-benzyl)-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 |
C36H29F3N4O4
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| Molecular Weight |
638.646
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc23)c2cccc(c2)-c2ccccc2)n1
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| InChI |
InChI=1S/C36H29F3N4O4/c1-21-15-22(2)42-35(41-21)47-33(34(45)46)36(25-12-8-11-24(16-25)23-9-4-3-5-10-23)28-13-6-7-14-31(28)43(32(44)19-40-36)20-27-29(38)17-26(37)18-30(27)39/h3-18,33,40H,19-20H2,1-2H3,(H,45,46)/t33-,36+/m1/s1
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| InChIKey |
VEMZPXZQLOLLKQ-ILFWFZRHSA-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