General Information of the Compound
| Compound ID |
CP0463980
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| Compound Name |
(R)-2-[3-(1-{(R)-5-[(3,5-Dichloro-benzoyl)-methyl-amino]-3-(3,4-dichloro-phenyl)-4-[(Z)-methoxyimino]-pentyl}-piperidin-4-yl)-2-oxo-tetrahydro-pyrimidin-1-yl]-3-(4-hydroxy-phenyl)-propionic acid ethyl ester
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| Structure |
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| Formula |
C40H47Cl4N5O6
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| Molecular Weight |
835.657
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| Canonical SMILES |
CCOC(=O)[C@@H](Cc1ccc(O)cc1)N1CCCN(C2CCN(CC[C@@H](\C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N\OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
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| InChI |
InChI=1S/C40H47Cl4N5O6/c1-4-55-39(52)37(20-26-6-9-32(50)10-7-26)49-16-5-15-48(40(49)53)31-12-17-47(18-13-31)19-14-33(27-8-11-34(43)35(44)23-27)36(45-54-3)25-46(2)38(51)28-21-29(41)24-30(42)22-28/h6-11,21-24,31,33,37,50H,4-5,12-20,25H2,1-3H3/b45-36+/t33-,37-/m1/s1
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| InChIKey |
OFUFYXNPWNFQBY-MOYQKVPZSA-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: PT01199, Neuromedin-K receptor
Protein ID: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor