General Information of the Compound
| Compound ID |
CP0520998
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| Compound Name |
4-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-oxo-6-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]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 |
C61H73F3N6O8S
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| Molecular Weight |
1107.35
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| 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)NCCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc34)CC2)c2ccccc12
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| InChI |
InChI=1S/C59H72N6O6S.C2HF3O2/c1-58(2)46-25-11-15-29-50(46)63(53(58)32-7-5-8-33-54-59(3,4)47-26-12-16-30-51(47)64(54)39-21-22-42-72(69,70)71)38-20-6-9-34-55(66)60-37-19-18-23-44-35-40-62(41-36-44)43-56(67)65-49-28-14-10-24-45(49)57(68)61-48-27-13-17-31-52(48)65;3-2(4,5)1(6)7/h5,7-8,10-17,24-33,44H,6,9,18-23,34-43H2,1-4H3,(H2-,60,61,66,68,69,70,71);(H,6,7)
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| InChIKey |
HHJGCEYTQZWSSZ-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