General Information of the Compound
| Compound ID |
CP0917522
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9315463, 20
Show/Hide
|
||||||||||||||||||
| Formula |
C40H45ClN4O8S2
|
||||||||||||||||||
| Molecular Weight |
809.407
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(NC(=O)CCN(C)[C@H]2CC[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C40H45ClN4O8S2/c1-45(25-7-9-26(10-8-25)53-39(50)40(51,34-5-3-19-54-34)35-6-4-20-55-35)18-16-37(49)43-30-22-33(52-2)24(21-29(30)41)15-17-42-23-32(47)27-11-13-31(46)38-28(27)12-14-36(48)44-38/h3-6,11-14,19-22,25-26,32,42,46-47,51H,7-10,15-18,23H2,1-2H3,(H,43,49)(H,44,48)/t25-,26-,32-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LUSSDTRXSSFHLT-ZDQHWEPJSA-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: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01266, Muscarinic acetylcholine receptor M3