General Information of the Compound
| Compound ID |
CP0503989
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| Compound Name |
((S)-1-Phenyl-ethyl)-carbamic acid 4-benzo[1,3]dioxol-5-yl-3-benzyl-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-2-yl ester
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| Structure |
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| Formula |
C34H29NO7
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| Molecular Weight |
563.606
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| Canonical SMILES |
COc1ccc(cc1)C1(OC(=O)N[C@@H](C)c2ccccc2)OC(=O)C(=C1Cc1ccccc1)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C34H29NO7/c1-22(24-11-7-4-8-12-24)35-33(37)42-34(26-14-16-27(38-2)17-15-26)28(19-23-9-5-3-6-10-23)31(32(36)41-34)25-13-18-29-30(20-25)40-21-39-29/h3-18,20,22H,19,21H2,1-2H3,(H,35,37)/t22-,34?/m0/s1
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| InChIKey |
AVTITURLDNGPIM-DAXAVGQISA-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