General Information of the Compound
| Compound ID |
CP0460711
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| Compound Name |
4-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid
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| Structure |
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| Formula |
C37H40F4N6O5
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| Molecular Weight |
724.756
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| Canonical SMILES |
Cc1c(N2CCN(Cc3cccc(c3)C(=O)NCCCC(O)=O)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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| InChI |
InChI=1S/C37H40F4N6O5/c1-24-33(45-18-16-44(17-19-45)21-25-8-5-11-27(20-25)34(50)43-15-7-14-32(48)49)35(51)47(23-31(42)26-9-3-2-4-10-26)36(52)46(24)22-28-29(37(39,40)41)12-6-13-30(28)38/h2-6,8-13,20,31H,7,14-19,21-23,42H2,1H3,(H,43,50)(H,48,49)/t31-/m0/s1
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| InChIKey |
PAKHFWJSACDCKB-HKBQPEDESA-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