General Information of the Compound
| Compound ID |
CP0042886
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| Compound Name |
(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C44H54ClN7O4
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| Molecular Weight |
780.414
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| Canonical SMILES |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(CC1)C1CCCCC1
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| InChI |
InChI=1S/C44H54ClN7O4/c1-29-20-36(53)21-30(2)37(29)24-38(46)42(55)52-25-33-9-7-6-8-32(33)23-40(52)41(54)49-39(22-31-12-14-35(45)15-13-31)43(56)50-18-16-44(17-19-50,26-51-28-47-27-48-51)34-10-4-3-5-11-34/h6-9,12-15,20-21,27-28,34,38-40,53H,3-5,10-11,16-19,22-26,46H2,1-2H3,(H,49,54)/t38-,39+,40+/m0/s1
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| InChIKey |
KYKYGQALCGZAPI-KQIHHXPCSA-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