General Information of the Compound
| Compound ID |
CP0904046
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| Compound Name |
methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methyl-propyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-naphthyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-tetrahydropyran-4-yl-ethyl]carbamate
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| Structure |
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| Formula |
C44H53N9O7
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| Molecular Weight |
819.964
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| Canonical SMILES |
COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2[nH]1)C(C)C
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| InChI |
InChI=1S/C44H53N9O7/c1-25(2)38(51-44(57)59-4)50-42(55)53-18-6-8-36(53)40-46-32-14-13-30(23-33(32)47-40)28-9-10-29-22-31(12-11-27(29)21-28)34-24-45-39(48-34)35-7-5-17-52(35)41(54)37(49-43(56)58-3)26-15-19-60-20-16-26/h9-14,21-26,35-38H,5-8,15-20H2,1-4H3,(H,45,48)(H,46,47)(H,49,56)(H,50,55)(H,51,57)/t35-,36-,37-,38-/m0/s1
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| InChIKey |
KGQWUBRADCZADK-ZQWQDMLBSA-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