General Information of the Compound
| Compound ID |
CP0858073
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9315463, 15
Show/Hide
|
||||||||||||||||||
| Formula |
C39H43ClN4O8S2
|
||||||||||||||||||
| Molecular Weight |
795.38
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(NC(=O)CCCN[C@H]2CC[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C39H43ClN4O8S2/c1-51-32-20-29(28(40)19-23(32)21-41-22-31(46)26-12-14-30(45)37-27(26)13-15-36(48)44-37)43-35(47)7-2-16-42-24-8-10-25(11-9-24)52-38(49)39(50,33-5-3-17-53-33)34-6-4-18-54-34/h3-6,12-15,17-20,24-25,31,41-42,45-46,50H,2,7-11,16,21-22H2,1H3,(H,43,47)(H,44,48)/t24-,25-,31-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CYVHVCYTSSNCNC-WBXFWKJNSA-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