General Information of the Compound
| Compound ID |
CP0540935
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| Compound Name |
2-[2-[6-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexyl-methylamino]octyl-methylamino]hexylamino]acetyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
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| Structure |
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| Formula |
C63H76N14O6
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| Molecular Weight |
1125.393
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| Canonical SMILES |
CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CCCCCCNCC(=O)N1c2ncccc2NC(=O)c2cccnc12
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| InChI |
InChI=1S/C63H76N14O6/c1-72(40-18-8-5-15-33-64-43-54(78)77-57-48(27-21-34-65-57)63(83)71-51-30-24-37-68-60(51)77)38-16-6-3-4-7-17-39-73(2)41-19-9-10-20-42-74(44-55(79)75-52-31-13-11-25-46(52)61(81)69-49-28-22-35-66-58(49)75)45-56(80)76-53-32-14-12-26-47(53)62(82)70-50-29-23-36-67-59(50)76/h11-14,21-32,34-37,64H,3-10,15-20,33,38-45H2,1-2H3,(H,69,81)(H,70,82)(H,71,83)
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| InChIKey |
CJRUIOCIHPGNQL-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