General Information of the Compound
| Compound ID |
CP0916064
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| Compound Name |
Methyl [(S)-1-((S)-2-{5-[4-(4-{2-[(S)-1-((R)-2-methoxycarbonylamino-2-phenylacetyl)pyrrolidin-2-yl]-3H-imidazol-4-yl}buta-1,3-diynyl)-3-(methylphenylamino)phenyl]-1H-imidazol-2-yl}pyrrolidine-1-carbonyl)-2-methylpropyl]carbamate dihydrochloride
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| Formula |
C48H53Cl2N9O6
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| Molecular Weight |
922.915
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(N(C)c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C48H51N9O6.2ClH/c1-31(2)41(53-47(60)62-4)45(58)56-26-15-23-39(56)44-50-30-37(52-44)34-25-24-32(40(28-34)55(3)36-20-10-7-11-21-36)16-12-13-19-35-29-49-43(51-35)38-22-14-27-57(38)46(59)42(54-48(61)63-5)33-17-8-6-9-18-33;;/h6-11,17-18,20-21,24-25,28-31,38-39,41-42H,14-15,22-23,26-27H2,1-5H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61);2*1H/t38-,39-,41-,42+;;/m0../s1
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| InChIKey |
JQFBMXGXTKCGST-SNOSBAIWSA-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