General Information of the Compound
Compound ID
CP0746921
Compound Name
tert-butyl 2-(5-methyl-1-(4-oxo-3,4-dihydropyrrolo[1,2-f][1,2,4]triazin-2-yl)-1H-pyrazole-4-carbonyl)-2,5-diazaspiro[3.4]octane-5-carboxylate
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Structure
Formula
C22H27N7O4
Molecular Weight
453.503
Canonical SMILES
Cc1c(C(=O)N2CC3(CCCN3C(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
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InChI
InChI=1S/C22H27N7O4/c1-14-15(11-23-29(14)19-24-17(30)16-7-5-10-28(16)25-19)18(31)26-12-22(13-26)8-6-9-27(22)20(32)33-21(2,3)4/h5,7,10-11H,6,8-9,12-13H2,1-4H3,(H,24,25,30)
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InChIKey
FHHHFBKISBCFGC-UHFFFAOYSA-N
Physicochemical Property
logP
1.74222
Rotatable Bonds
2
Heavy Atom Count
33
Polar Areas
117.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 137049355
ChEMBL ID
CHEMBL4544256
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 = 200 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM