General Information of the Compound
| Compound ID |
CP0509449
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| Compound Name |
(S)-[(S)-5-Biphenyl-3-yl-1-(2,6-dichloro-benzyl)-2-oxo-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 |
C36H30Cl2N4O4
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| Molecular Weight |
653.566
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc23)c2cccc(c2)-c2ccccc2)n1
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| InChI |
InChI=1S/C36H30Cl2N4O4/c1-22-18-23(2)41-35(40-22)46-33(34(44)45)36(26-13-8-12-25(19-26)24-10-4-3-5-11-24)28-14-6-7-17-31(28)42(32(43)20-39-36)21-27-29(37)15-9-16-30(27)38/h3-19,33,39H,20-21H2,1-2H3,(H,44,45)/t33-,36+/m1/s1
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| InChIKey |
FHRCXZSDINFQMI-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