General Information of the Compound
| Compound ID |
CP0423009
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| Compound Name |
sodium;2-[2-[2-[[2-[2-[3-chloro-4-[[2-methoxy-4-(pyridine-2-carbonylamino)phenyl]carbamoyl]anilino]-2-oxoethoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoate
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| Formula |
C58H56ClN6NaO12
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| Molecular Weight |
1087.559
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| Canonical SMILES |
[Na+].COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCNC(=O)COc2ccc(cc2C([O-])=O)-c2cccc(COc3cc4CC(C5CCCC5)C(=O)c4c(C)c3C)c2)cc1Cl
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| InChI |
InChI=1S/C58H57ClN6O12.Na/c1-33-34(2)54-39(25-43(55(54)69)36-10-4-5-11-36)26-49(33)76-29-35-9-8-12-37(23-35)38-14-19-48(44(24-38)58(72)73)77-32-52(67)62-22-21-61-51(66)30-75-31-53(68)63-40-15-17-42(45(59)27-40)56(70)65-46-18-16-41(28-50(46)74-3)64-57(71)47-13-6-7-20-60-47;/h6-9,12-20,23-24,26-28,36,43H,4-5,10-11,21-22,25,29-32H2,1-3H3,(H,61,66)(H,62,67)(H,63,68)(H,64,71)(H,65,70)(H,72,73);/q;+1/p-1
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| InChIKey |
NECBCMFIAOCFKS-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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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: PT01491, Metabotropic glutamate receptor 2
Protein ID: PT02446, Metabotropic glutamate receptor 4