General Information of the Compound
Compound ID
CP0865282
Compound Name
4-Nitrophenyl-(R)-6-((benzyloxy)methyl)-3,6-dihydropyridine-1(2H)-carboxylate
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Structure
Formula
C20H20N2O5
Molecular Weight
368.389
Canonical SMILES
O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC=C[C@@H]1COCc1ccccc1
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InChI
InChI=1S/C20H20N2O5/c23-20(27-19-11-9-17(10-12-19)22(24)25)21-13-5-4-8-18(21)15-26-14-16-6-2-1-3-7-16/h1-4,6-12,18H,5,13-15H2/t18-/m1/s1
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InChIKey
MUTMBWRUYZTJFH-GOSISDBHSA-N
Physicochemical Property
logP
3.9409
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
81.91
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 145989121
ChEMBL ID
CHEMBL4290683
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: PT04933, Diacylglycerol lipase-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02720, Monoacylglycerol lipase ABHD6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS