General Information of the Compound
| Compound ID |
CP0947389
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-phensulphanylphenyl]-1H-imidazol-2-yl}pyrrolidine-1-carbonyl)-2-methylpropyl]carbamate dihydrochloride
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C47H50Cl2N8O6S
|
||||||||||||||||||
| Molecular Weight |
925.94
|
||||||||||||||||||
| 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(Sc3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C47H48N8O6S.2ClH/c1-30(2)40(52-46(58)60-3)44(56)54-25-14-22-38(54)43-49-29-36(51-43)33-24-23-31(39(27-33)62-35-19-9-6-10-20-35)15-11-12-18-34-28-48-42(50-34)37-21-13-26-55(37)45(57)41(53-47(59)61-4)32-16-7-5-8-17-32;;/h5-10,16-17,19-20,23-24,27-30,37-38,40-41H,13-14,21-22,25-26H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);2*1H/t37-,38-,40-,41+;;/m0../s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LSZKTOXTNYOQLR-BXKOMVMVSA-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 | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| 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