General Information of the Compound
Compound ID
CP0374923
Compound Name
5-O-methyl 3-O-propan-2-yl 6-methyl-2-methylsulfanyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate
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Structure
Formula
C18H21N3O6S
Molecular Weight
407.448
Canonical SMILES
COC(=O)C1=C(C)N=C(SC)N(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C
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InChI
InChI=1S/C18H21N3O6S/c1-10(2)27-18(23)20-15(12-7-6-8-13(9-12)21(24)25)14(16(22)26-4)11(3)19-17(20)28-5/h6-10,15H,1-5H3
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InChIKey
IAWAKCIJMCLLBY-UHFFFAOYSA-N
Physicochemical Property
logP
3.6625
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
111.34
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
28

"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: 71723172
ChEMBL ID
CHEMBL2398397
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 = 16130 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 = 5580 nM
   TI
   LI
   LO
   TS