General Information of the Compound
| Compound ID |
CP0434758
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
methyl 3-[[2-[4-[2-[2-[4-[[4-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-diazepan-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C67H66N8O14
|
||||||||||||||||||
| Molecular Weight |
1207.307
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CN4CCCN(Cc5cn(CCOCCOc6ccc(cc6)-c6oc7ccccc7c(=O)c6OCc6cccc(c6)C(=O)OC)nn5)CC4)nn3)cc2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C67H66N8O14/c1-80-66(78)50-12-7-10-46(38-50)44-86-64-60(76)56-14-3-5-16-58(56)88-62(64)48-18-22-54(23-19-48)84-36-34-82-32-30-74-42-52(68-70-74)40-72-26-9-27-73(29-28-72)41-53-43-75(71-69-53)31-33-83-35-37-85-55-24-20-49(21-25-55)63-65(61(77)57-15-4-6-17-59(57)89-63)87-45-47-11-8-13-51(39-47)67(79)81-2/h3-8,10-25,38-39,42-43H,9,26-37,40-41,44-45H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
QJZHLMGBXYZRGM-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