General Information of the Compound
Compound ID
CP0868882
Compound Name
5-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-N,N-dipropyl-1H-pyrazole-4-carboxamide
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Structure
Formula
C16H23N5O2
Molecular Weight
317.393
Canonical SMILES
CCCN(CCC)C(=O)c1cnn(-c2nc(C)cc(=O)[nH]2)c1C
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InChI
InChI=1S/C16H23N5O2/c1-5-7-20(8-6-2)15(23)13-10-17-21(12(13)4)16-18-11(3)9-14(22)19-16/h9-10H,5-8H2,1-4H3,(H,18,19,22)
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InChIKey
IJZUOIOCBAWQRZ-UHFFFAOYSA-N
Physicochemical Property
logP
1.83464
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
83.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 137049119
ChEMBL ID
CHEMBL4522172
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: PT03734, Sepiapterin reductase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000151 SK-N-BE(2) Homo sapiens (Human)  1
1
IC50 = 4600 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM