General Information of the Compound
| Compound ID |
CP0396867
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-oxo-6-[2-[3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanoylamino]ethylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;2,2,2-trifluoroacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C69H84F3N9O12S2
|
||||||||||||||||||
| Molecular Weight |
1352.61
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)cn2)c2ccc(cc12)S(O)(=O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C67H83N9O10S2.C2HF3O2/c1-66(2)53-23-11-14-26-57(53)74(41-19-20-44-87(81,82)83)60(66)28-7-5-8-29-61-67(3,4)54-45-51(88(84,85)86)32-33-58(54)75(61)40-17-6-9-30-62(77)68-37-38-69-63(78)34-31-50-46-73(48-70-50)39-18-16-21-49-35-42-72(43-36-49)47-64(79)76-56-25-13-10-22-52(56)65(80)71-55-24-12-15-27-59(55)76;3-2(4,5)1(6)7/h5,7-8,10-15,22-29,32-33,45-46,48-49H,6,9,16-21,30-31,34-44,47H2,1-4H3,(H4-,68,69,71,77,78,80,81,82,83,84,85,86);(H,6,7)
Show/Hide
|
||||||||||||||||||
| InChIKey |
NIJGLWFVYGGDHH-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: PT01310, Muscarinic acetylcholine receptor M1
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Protein ID: PT01516, Muscarinic acetylcholine receptor M5