General Information of the Compound
| Compound ID |
CP0437556
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| Compound Name |
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C60H68F6N6O7
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| Molecular Weight |
1099.227
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| Canonical SMILES |
OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C[N+]1=C(\C=C\C=C\C=C2\N(CCCCCC(=O)NCCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc12
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| InChI |
InChI=1S/C56H66N6O3.2C2HF3O2/c1-55(2)43-24-12-16-28-47(43)59(5)50(55)31-8-6-9-32-51-56(3,4)44-25-13-17-29-48(44)61(51)37-21-7-10-33-52(63)57-36-20-19-22-41-34-38-60(39-35-41)40-53(64)62-46-27-15-11-23-42(46)54(65)58-45-26-14-18-30-49(45)62;2*3-2(4,5)1(6)7/h6,8-9,11-18,23-32,41H,7,10,19-22,33-40H2,1-5H3,(H-,57,58,63,65);2*(H,6,7)
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| InChIKey |
PGWAPIWPKIYLCE-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