General Information of the Compound
| Compound ID |
CP0390379
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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-[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]ethyl]hexanamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C70H82F12N8O11
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| Molecular Weight |
1439.447
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.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)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc56)CC4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc12
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| InChI |
InChI=1S/C62H78N8O3.4C2HF3O2/c1-61(2)49-24-12-16-28-53(49)65(5)56(61)31-8-6-9-32-57-62(3,4)50-25-13-17-29-54(50)69(57)38-20-7-10-33-58(71)63-36-41-67-44-42-66(43-45-67)37-21-19-22-47-34-39-68(40-35-47)46-59(72)70-52-27-15-11-23-48(52)60(73)64-51-26-14-18-30-55(51)70;4*3-2(4,5)1(6)7/h6,8-9,11-18,23-32,47H,7,10,19-22,33-46H2,1-5H3,(H-,63,64,71,73);4*(H,6,7)
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| InChIKey |
MHTWPMURDJJCHP-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