General Information of the Compound
| Compound ID |
CP0416405
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[2-[(1E,3E,5E)-5-[1-[6-[[3,5-bis[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]ethylcarbamoyl]phenyl]methylamino]-6-oxohexyl]-3,3-dimethyl-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 |
C114H132F9N17O21S2
|
||||||||||||||||||
| Molecular Weight |
2311.524
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.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)NCc2cc(cc(c2)C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)cn2)C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)cn2)c2ccc(cc12)S(O)(=O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C108H129N17O15S2.3C2HF3O2/c1-107(2)86-31-12-17-36-92(86)122(59-25-26-64-141(135,136)137)96(107)39-7-5-8-40-97-108(3,4)87-68-83(142(138,139)140)44-45-93(87)123(97)58-22-6-9-41-98(126)113-69-78-65-79(103(131)111-54-52-109-99(127)46-42-81-70-120(74-114-81)56-23-20-27-76-48-60-118(61-49-76)72-101(129)124-90-34-15-10-29-84(90)105(133)116-88-32-13-18-37-94(88)124)67-80(66-78)104(132)112-55-53-110-100(128)47-43-82-71-121(75-115-82)57-24-21-28-77-50-62-119(63-51-77)73-102(130)125-91-35-16-11-30-85(91)106(134)117-89-33-14-19-38-95(89)125;3*3-2(4,5)1(6)7/h5,7-8,10-19,29-40,44-45,65-68,70-71,74-77H,6,9,20-28,41-43,46-64,69,72-73H2,1-4H3,(H8-,109,110,111,112,113,116,117,126,127,128,131,132,133,134,135,136,137,138,139,140);3*(H,6,7)
Show/Hide
|
||||||||||||||||||
| InChIKey |
XIZWLELAVBPDNB-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