General Information of the Compound
Compound ID
CP0324069
Compound Name
[3-[[3-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropyl-methylamino]methyl]phenyl] N-(5-phenylpentyl)carbamate
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Structure
Formula
C39H42N2O6
Molecular Weight
634.773
Canonical SMILES
COc1ccc(cc1)-c1cc2ccc(OCCCN(C)Cc3cccc(OC(=O)NCCCCCc4ccccc4)c3)cc2oc1=O
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InChI
InChI=1S/C39H42N2O6/c1-41(28-30-14-9-15-35(25-30)46-39(43)40-22-8-4-7-13-29-11-5-3-6-12-29)23-10-24-45-34-21-18-32-26-36(38(42)47-37(32)27-34)31-16-19-33(44-2)20-17-31/h3,5-6,9,11-12,14-21,25-27H,4,7-8,10,13,22-24,28H2,1-2H3,(H,40,43)
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InChIKey
VVVHTKDUIOCALE-UHFFFAOYSA-N
Physicochemical Property
logP
7.8709
Rotatable Bonds
16
Heavy Atom Count
47
Polar Areas
90.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
47

"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: 127044655
ChEMBL ID
CHEMBL3827589
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: PT00820, Acetylcholinesterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 312 nM
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