General Information of the Compound
| Compound ID |
CP0445446
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| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-((S)-5-phenyl-2,3,4,5-tetrahydro-benzo[f][1,4]oxazepin-5-yl)-acetic acid
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| Structure |
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| Formula |
C23H23N3O4
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| Molecular Weight |
405.454
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCCOc3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C23H23N3O4/c1-15-14-16(2)26-22(25-15)30-20(21(27)28)23(17-8-4-3-5-9-17)18-10-6-7-11-19(18)29-13-12-24-23/h3-11,14,20,24H,12-13H2,1-2H3,(H,27,28)/t20-,23+/m1/s1
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| InChIKey |
XCDNXPGYLFIOLD-OFNKIYASSA-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