General Information of the Compound
Compound ID
CP0940964
Compound Name
rac-1-(4-Chlorophenethyl)-3-(3-ethylcyclopentyl)pyrimidine-2,4,6(1H,3H,5H)-trione
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Structure
Formula
C19H23ClN2O3
Molecular Weight
362.857
Canonical SMILES
CCC1CCC(N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)C1
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InChI
InChI=1S/C19H23ClN2O3/c1-2-13-5-8-16(11-13)22-18(24)12-17(23)21(19(22)25)10-9-14-3-6-15(20)7-4-14/h3-4,6-7,13,16H,2,5,8-12H2,1H3
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InChIKey
YHWWPYUITXNAKW-UHFFFAOYSA-N
Physicochemical Property
logP
3.6421
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
57.69
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 71680743
ChEMBL ID
CHEMBL2381035
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 = 29000 nM
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   LI
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   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 = 6700 nM
   TI
   LI
   LO
   TS