General Information of the Compound
Compound ID |
CP0484343
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Compound Name |
sodium;2-[2-[10-[[2-[2-[3-chloro-4-[[2-methoxy-4-(pyridine-2-carbonylamino)phenyl]carbamoyl]anilino]-2-oxoethoxy]acetyl]amino]decylamino]-2-oxoethoxy]-5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoate
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Formula |
C66H72ClN6NaO12
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Molecular Weight |
1199.775
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Canonical SMILES |
[Na+].COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCCNC(=O)COc2ccc(cc2C([O-])=O)-c2cccc(COc3cc4CC(C5CCCC5)C(=O)c4c(C)c3C)c2)cc1Cl
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InChI |
InChI=1S/C66H73ClN6O12.Na/c1-41-42(2)62-47(33-51(63(62)77)44-18-10-11-19-44)34-57(41)84-37-43-17-16-20-45(31-43)46-22-27-56(52(32-46)66(80)81)85-40-60(75)70-30-14-9-7-5-4-6-8-13-29-69-59(74)38-83-39-61(76)71-48-23-25-50(53(67)35-48)64(78)73-54-26-24-49(36-58(54)82-3)72-65(79)55-21-12-15-28-68-55;/h12,15-17,20-28,31-32,34-36,44,51H,4-11,13-14,18-19,29-30,33,37-40H2,1-3H3,(H,69,74)(H,70,75)(H,71,76)(H,72,79)(H,73,78)(H,80,81);/q;+1/p-1
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InChIKey |
KJIHGHNPMRWLQO-UHFFFAOYSA-M
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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: PT01491, Metabotropic glutamate receptor 2
Protein ID: PT02446, Metabotropic glutamate receptor 4