General Information of the Compound
Compound ID
CP0440146
Compound Name
1-O,3-O-dimethyl 5-O-propan-2-yl 6-methyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-1,3,5-tricarboxylate
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Structure
Formula
C19H21N3O9
Molecular Weight
435.389
Canonical SMILES
COC(=O)N1C(C(C(=O)OC(C)C)=C(C)N(C(=O)OC)C1=O)c1cccc(c1)[N+]([O-])=O
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InChI
InChI=1S/C19H21N3O9/c1-10(2)31-16(23)14-11(3)20(18(25)29-4)17(24)21(19(26)30-5)15(14)12-7-6-8-13(9-12)22(27)28/h6-10,15H,1-5H3
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InChIKey
XBHIDAKVJKFMAW-UHFFFAOYSA-N
Physicochemical Property
logP
3.1319
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
145.59
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
31

"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: 71722882
ChEMBL ID
CHEMBL2398423
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 = 6130 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 = 5880 nM
   TI
   LI
   LO
   TS