General Information of the Compound
| Compound ID |
CP0401595
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| Compound Name |
(S)-((S)-1-Biphenyl-4-ylmethyl-2-oxo-5-phenyl-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 |
C36H32N4O4
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| Molecular Weight |
584.676
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccc(cc3)-c3ccccc3)c3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C36H32N4O4/c1-24-21-25(2)39-35(38-24)44-33(34(42)43)36(29-13-7-4-8-14-29)30-15-9-10-16-31(30)40(32(41)22-37-36)23-26-17-19-28(20-18-26)27-11-5-3-6-12-27/h3-21,33,37H,22-23H2,1-2H3,(H,42,43)/t33-,36+/m1/s1
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| InChIKey |
GBYVJKRBUNPVLB-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