General Information of the Compound
Compound ID
CP0966145
Compound Name
2-(5-(difluoromethyl)-4-(morpholine-4-carbonyl)-1H-pyrazol-1-yl)-6-methylpyrimidin-4(3H)-one
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Structure
Formula
C14H15F2N5O3
Molecular Weight
339.302
Canonical SMILES
Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCOCC3)c2C(F)F)n1
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InChI
InChI=1S/C14H15F2N5O3/c1-8-6-10(22)19-14(18-8)21-11(12(15)16)9(7-17-21)13(23)20-2-4-24-5-3-20/h6-7,12H,2-5H2,1H3,(H,18,19,22)
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InChIKey
RCDPNCSATCQVLP-UHFFFAOYSA-N
Physicochemical Property
logP
0.67402
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
93.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 137049043
ChEMBL ID
CHEMBL4540246
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 = 57000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30 nM