General Information of the Compound
| Compound ID |
CP0914438
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| Compound Name |
Methyl [(S)-1-((S)-2-{5-[(4-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methylbutyryl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-2-[naphthalen-2-yl]phenyl)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 |
C48H54Cl2N8O6
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| Molecular Weight |
909.916
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccc3ccccc3c2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C48H52N8O6.2ClH/c1-29(2)41(53-47(59)61-5)45(57)55-23-11-17-39(55)43-49-27-36(51-43)16-10-9-14-32-20-22-35(26-37(32)34-21-19-31-13-7-8-15-33(31)25-34)38-28-50-44(52-38)40-18-12-24-56(40)46(58)42(30(3)4)54-48(60)62-6;;/h7-8,13,15,19-22,25-30,39-42H,11-12,17-18,23-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);2*1H/t39-,40-,41-,42-;;/m0../s1
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| InChIKey |
MFOXDVQLPWZWMI-VMOTXQHSSA-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