General Information of the Compound
| Compound ID |
CP0211696
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US8551978, I-76
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C50H54N6O7
|
||||||||||||||||||
| Molecular Weight |
851.017
|
||||||||||||||||||
| Canonical SMILES |
CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CNC(=O)Cc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H54N6O7/c1-55(48(61)25-29-56-27-23-39(24-28-56)63-50(62)53-43-13-6-5-12-40(43)37-10-3-2-4-11-37)38-16-14-35(15-17-38)32-52-47(60)31-36-9-7-8-34(30-36)22-26-51-33-45(58)41-18-20-44(57)49-42(41)19-21-46(59)54-49/h2-21,30,39,45,51,57-58H,22-29,31-33H2,1H3,(H,52,60)(H,53,62)(H,54,59)/t45-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MEJMXLXPFPMXCM-GWHBCOKCSA-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: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01266, Muscarinic acetylcholine receptor M3