General Information of the Compound
| Compound ID |
CP0911502
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
Methyl [(S)-1-((S)-2-{5-[4-(4'-tert-butyl-5-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}biphenyl-2-yl)buta-1,3-diynyl]-1H-imidazol-2-yl}pyrrolidine-1-carbonyl)-2-methylpropyl]carbamate dihydrochloride
Show/Hide
|
||||||||||||||||||
| Formula |
C48H62Cl4N8O6
|
||||||||||||||||||
| Molecular Weight |
988.886
|
||||||||||||||||||
| 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-c2ccc(C(C)(C)C)cc2)[nH]1)C(C)C.Cl.Cl.Cl.Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C48H58N8O6.4ClH/c1-29(2)40(53-46(59)61-8)44(57)55-24-12-16-38(55)42-49-27-35(51-42)15-11-10-14-31-18-19-33(26-36(31)32-20-22-34(23-21-32)48(5,6)7)37-28-50-43(52-37)39-17-13-25-56(39)45(58)41(30(3)4)54-47(60)62-9;;;;/h18-23,26-30,38-41H,12-13,16-17,24-25H2,1-9H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);4*1H/t38-,39-,40-,41-;;;;/m0..../s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FXKYRSFCODUPSI-LLKZCWBVSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound