General Information of the Compound
| Compound ID |
CP0487254
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
methyl 3-[[2-[4-[2-[2-[4-[(dibenzylamino)methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
Show/Hide
|
||||||||||||||||||
| Formula |
C45H42N4O7
|
||||||||||||||||||
| Molecular Weight |
750.852
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CN(Cc4ccccc4)Cc4ccccc4)nn3)cc2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H42N4O7/c1-52-45(51)37-16-10-15-35(27-37)32-55-44-42(50)40-17-8-9-18-41(40)56-43(44)36-19-21-39(22-20-36)54-26-25-53-24-23-49-31-38(46-47-49)30-48(28-33-11-4-2-5-12-33)29-34-13-6-3-7-14-34/h2-22,27,31H,23-26,28-30,32H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
DHOAUUFCDICXBZ-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 | |||||||||||||||||||
| 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
Protein ID: PT02516, Multidrug resistance-associated protein 1