General Information of the Compound
Compound ID |
CP0199771
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Compound Name |
(S)-[(S)-5-(3-Butyl-phenyl)-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 |
C34H33F3N4O4
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Molecular Weight |
618.656
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Canonical SMILES |
CCCCc1cccc(c1)[C@@]1(NCC(=O)N(Cc2c(F)cc(F)cc2F)c2ccccc12)[C@H](Oc1nc(C)cc(C)n1)C(O)=O
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InChI |
InChI=1S/C34H33F3N4O4/c1-4-5-9-22-10-8-11-23(15-22)34(31(32(43)44)45-33-39-20(2)14-21(3)40-33)26-12-6-7-13-29(26)41(30(42)18-38-34)19-25-27(36)16-24(35)17-28(25)37/h6-8,10-17,31,38H,4-5,9,18-19H2,1-3H3,(H,43,44)/t31-,34+/m1/s1
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InChIKey |
XIKMSNPORKHQQQ-FJQKOURKSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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