General Information of the Compound
Compound ID
CP0483675
Compound Name
2-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-5-({[6-oxo-6-({2-[2-(2-{4-[2-oxo-2-(6-oxo-5,6-dihydro-11H-pyrido[2,3-b][1,4]-benzodiazepin-11-yl)ethylpiperazin-1-yl}ethoxy)ethoxy]ethyl}amino)hexyl]amino}sulfonyl)]-benzene
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Structure
Formula
C57H73N9O10S2
Molecular Weight
1108.398
Canonical SMILES
CCN(CC)c1ccc(cc1)[C+](c1ccc(cc1)N(CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
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InChI
InChI=1S/C57H73N9O10S2/c1-5-64(6-2)45-23-19-43(20-24-45)55(44-21-25-46(26-22-44)65(7-3)8-4)49-28-27-47(41-52(49)78(72,73)74)77(70,71)60-30-13-9-10-18-53(67)58-31-37-75-39-40-76-38-36-62-32-34-63(35-33-62)42-54(68)66-51-17-12-11-15-48(51)57(69)61-50-16-14-29-59-56(50)66/h11-12,14-17,19-29,41,60H,5-10,13,18,30-40,42H2,1-4H3,(H2-,58,61,67,69,72,73,74)
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InChIKey
JYHNZNLUGZBBDM-UHFFFAOYSA-N
Physicochemical Property
logP
6.23359
Rotatable Bonds
29
Heavy Atom Count
78
Polar Areas
226.19
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
15
Complexity
78

"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).

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PubChem ID
CID: 11651045
SID: 16754336
ChEMBL ID
CHEMBL375340
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01310, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 189 nM
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