General Information of the Compound
| Compound ID |
CP0922714
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| Compound Name |
Methyl {(S)-1-[(S)-2-(5-{4'-(dimethylamino)-6-[(2-{(S)-1-[(R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)buta-1,3-diynyl]biphenyl-3-yl}-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2-methylpropyl}carbamate dihydrochloride
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| Formula |
C49H55Cl2N9O6
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| Molecular Weight |
936.942
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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(-c3ccc(N(C)C)cc3)c2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C49H53N9O6.2ClH/c1-31(2)42(54-48(61)63-5)46(59)57-26-13-19-41(57)45-51-30-39(53-45)35-21-20-32(38(28-35)33-22-24-37(25-23-33)56(3)4)14-10-11-17-36-29-50-44(52-36)40-18-12-27-58(40)47(60)43(55-49(62)64-6)34-15-8-7-9-16-34;;/h7-9,15-16,20-25,28-31,40-43H,12-13,18-19,26-27H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62);2*1H/t40-,41-,42-,43+;;/m0../s1
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| InChIKey |
VUZGGQLEFRAGSK-RVKOZSAISA-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