General Information of the Compound
| Compound ID |
CP0315619
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US8551978, I-6
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H51ClN6O8
|
||||||||||||||||||
| Molecular Weight |
839.39
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(NC(=O)CCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H51ClN6O8/c1-51(43(57)20-24-52-22-18-31(19-23-52)60-45(58)49-36-12-7-6-11-32(36)29-9-4-3-5-10-29)21-8-13-41(55)48-37-26-40(59-2)30(25-35(37)46)27-47-28-39(54)33-14-16-38(53)44-34(33)15-17-42(56)50-44/h3-7,9-12,14-17,25-26,31,39,47,53-54H,8,13,18-24,27-28H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t39-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
TXPUXFKWQMYVCW-KDXMTYKHSA-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