General Information of the Compound
| Compound ID |
CP0448403
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| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-((S)-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[c]azepin-1-yl)-acetic acid
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| Structure |
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| Formula |
C24H25N3O3
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| Molecular Weight |
403.482
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCCCc3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C24H25N3O3/c1-16-15-17(2)27-23(26-16)30-21(22(28)29)24(19-11-4-3-5-12-19)20-13-7-6-9-18(20)10-8-14-25-24/h3-7,9,11-13,15,21,25H,8,10,14H2,1-2H3,(H,28,29)/t21-,24+/m1/s1
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| InChIKey |
FFTXFLYVZRLOGQ-QPPBQGQZSA-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