General Information of the Compound
| Compound ID |
CP0533394
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C52H49N3O11
|
||||||||||||||||||
| Molecular Weight |
891.974
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CCCCOc4ccc(cc4)-c4cc(=O)c5cc(C)ccc5o4)nn3)cc2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C52H49N3O11/c1-35-13-22-47-44(30-35)45(56)32-48(65-47)37-14-18-41(19-15-37)62-24-6-5-10-40-33-55(54-53-40)23-25-60-26-27-61-28-29-63-42-20-16-38(17-21-42)50-51(49(57)43-11-3-4-12-46(43)66-50)64-34-36-8-7-9-39(31-36)52(58)59-2/h3-4,7-9,11-22,30-33H,5-6,10,23-29,34H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
XPOAQLLMLVZEMA-UHFFFAOYSA-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
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2