General Information of the Compound
| Compound ID |
CP0390406
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| Compound Name |
4-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-oxo-6-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]hexyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C71H87F9N8O12S
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| Molecular Weight |
1447.57
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| 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)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12
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| InChI |
InChI=1S/C65H84N8O6S.3C2HF3O2/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73;3*3-2(4,5)1(6)7/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79);3*(H,6,7)
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| InChIKey |
KGOBQPRGWBIPOA-UHFFFAOYSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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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