General Information of the Compound
| Compound ID |
CP0440347
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| Compound Name |
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C31H32F2N6O4
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| Molecular Weight |
590.631
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| Canonical SMILES |
Cc1c(N2CCN(Cc3cccc(c3)[N+]([O-])=O)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
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| InChI |
InChI=1S/C31H32F2N6O4/c1-21-29(36-15-13-35(14-16-36)18-22-7-5-10-24(17-22)39(42)43)30(40)38(20-28(34)23-8-3-2-4-9-23)31(41)37(21)19-25-26(32)11-6-12-27(25)33/h2-12,17,28H,13-16,18-20,34H2,1H3/t28-/m0/s1
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| InChIKey |
IPRJHBGFROCBGZ-NDEPHWFRSA-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: PT01836, Gonadotropin-releasing hormone receptor