General Information of the Compound
Compound ID
CP0959088
Compound Name
2-(5-methyl-4-(2-(pyridin-4-yl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-5-carbonyl)-1H-pyrazol-1-yl)pyrrolo[1,2-f][1,2,4]triazin-4(3H)-one
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Structure
Formula
C22H18N8O2S
Molecular Weight
458.507
Canonical SMILES
Cc1c(C(=O)N2CCc3nc(-c4ccncc4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
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InChI
InChI=1S/C22H18N8O2S/c1-13-15(11-24-30(13)22-26-19(31)17-3-2-9-29(17)27-22)21(32)28-10-6-16-18(12-28)33-20(25-16)14-4-7-23-8-5-14/h2-5,7-9,11H,6,10,12H2,1H3,(H,26,27,31)
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InChIKey
GXZBUWAOKXHYDZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.23372
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
114.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
33

"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: 137049624
ChEMBL ID
CHEMBL4588224
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
CL000752 PBMC iPSC #1 Homo sapiens (Human)  1
1
IC50 = 190 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4 nM