General Information of the Compound
| Compound ID |
CP0376807
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[4-[[[4-oxo-4-[[1-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]butanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]benzenesulfonate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C72H80N10O13S2
|
||||||||||||||||||
| Molecular Weight |
1357.623
|
||||||||||||||||||
| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(47-67(62)97(89,90)91)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
Show/Hide
|
||||||||||||||||||
| InChIKey |
IANFMKSURFPROC-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 | |||||||||||||||||||
| 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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor