General Information of the Compound
Compound ID
CP0405907
Compound Name
propan-2-yl 6-methyl-2-methylsulfanyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
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Structure
Formula
C16H19N3O4S
Molecular Weight
349.412
Canonical SMILES
CSC1=NC(C(C(=O)OC(C)C)=C(C)N1)c1cccc(c1)[N+]([O-])=O
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InChI
InChI=1S/C16H19N3O4S/c1-9(2)23-15(20)13-10(3)17-16(24-4)18-14(13)11-6-5-7-12(8-11)19(21)22/h5-9,14H,1-4H3,(H,17,18)
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InChIKey
YUORQZNVVXGLHT-UHFFFAOYSA-N
CAS
5573-19-3
Physicochemical Property
logP
3.1837
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
93.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
24

"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: 2853727
ChEMBL ID
CHEMBL2398396
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 = 420 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 = 1860 nM
   TI
   LI
   LO
   TS