General Information of the Compound
| Compound ID |
CP0922713
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| Compound Name |
Methyl {(S)-1-[(S)-2-(5-{[3-fluoro-5-(2-{(S)-1-[(S)-2-(methoxycarbonylamino)-3-methylbutyryl]pyrrolidin-2-yl}-1H-imidazol-5-yl)biphenyl-2-yl]buta-1,3-diynyl}-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2-methylpropyl}carbamate dihydrochloride
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| Structure |
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| Formula |
C44H51Cl2FN8O6
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| Molecular Weight |
877.846
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2c(F)cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C44H49FN8O6.2ClH/c1-26(2)37(50-43(56)58-5)41(54)52-20-12-18-35(52)39-46-24-30(48-39)16-10-11-17-31-32(28-14-8-7-9-15-28)22-29(23-33(31)45)34-25-47-40(49-34)36-19-13-21-53(36)42(55)38(27(3)4)51-44(57)59-6;;/h7-9,14-15,22-27,35-38H,12-13,18-21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);2*1H/t35-,36-,37-,38-;;/m0../s1
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| InChIKey |
MAHJAQUBKSDMBA-JCHYYCFVSA-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