General Information of the Compound
Compound ID
CP0901008
Compound Name
3-methyl 5-(2-(2,2,2-trifluoroacetamido)ethyl)2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
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Structure
Formula
C20H20F3N3O7
Molecular Weight
471.388
Canonical SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1
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InChI
InChI=1S/C20H20F3N3O7/c1-10-14(17(27)32-3)16(12-5-4-6-13(9-12)26(30)31)15(11(2)25-10)18(28)33-8-7-24-19(29)20(21,22)23/h4-6,9,16,25H,7-8H2,1-3H3,(H,24,29)
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InChIKey
VHQGCYKOTXYZFM-UHFFFAOYSA-N
Physicochemical Property
logP
2.2243
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
136.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
33

"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: 46887925
ChEMBL ID
CHEMBL1097879
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 = 410 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 = 550 nM
   TI
   LI
   LO
   TS