General Information of the Compound
Compound ID
CP0914991
Compound Name
3-ethyl 5-(2-methoxyethyl)2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
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Structure
Formula
C20H24N2O7
Molecular Weight
404.419
Canonical SMILES
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cccc([N+](=O)[O-])c1
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InChI
InChI=1S/C20H24N2O7/c1-5-28-19(23)16-12(2)21-13(3)17(20(24)29-10-9-27-4)18(16)14-7-6-8-15(11-14)22(25)26/h6-8,11,18,21H,5,9-10H2,1-4H3
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InChIKey
CKRWUIUJFBSMBV-UHFFFAOYSA-N
Physicochemical Property
logP
2.5823
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
117
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
29

"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: 3656463
ChEMBL ID
CHEMBL1097857
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: PT06040, Voltage-dependent L-type calcium channel subunit alpha-1C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 16 nM
   TI
   LI
   LO
   TS
Protein ID: PT06039, Voltage-dependent L-type calcium channel subunit alpha-1D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 82 nM
   TI
   LI
   LO
   TS