General Information of the Compound
| Compound ID |
CP0912264
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| Compound Name |
methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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| Structure |
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| Formula |
C47H58N8O9
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| Molecular Weight |
879.028
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| Canonical SMILES |
COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H](COC)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
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| InChI |
InChI=1S/C47H58N8O9/c1-24(2)39(52-46(58)62-7)44(56)54-19-26(21-60-5)13-36(54)42-48-18-35(50-42)29-9-11-31-30(15-29)23-64-38-17-32-28(16-33(31)38)10-12-34-41(32)51-43(49-34)37-14-27(22-61-6)20-55(37)45(57)40(25(3)4)53-47(59)63-8/h9-12,15-18,24-27,36-37,39-40H,13-14,19-23H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t26-,27-,36-,37-,39-,40-/m0/s1
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| InChIKey |
KTCLLYPBQDOVLD-TVHWNXBMSA-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