General Information of the Compound
Compound ID
CP0772435
Compound Name
tert-butyl 5-(5-methyl-1-(4-oxo-3,4-dihydropyrrolo[1,2-f][1,2,4]triazin-2-yl)-1H-pyrazole-4-carbonyl)-5,8-diazaspiro[3.5]nonane-8-carboxylate
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Structure
Formula
C23H29N7O4
Molecular Weight
467.53
Canonical SMILES
Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC23CCC3)cnn1-c1nn2cccc2c(=O)[nH]1
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InChI
InChI=1S/C23H29N7O4/c1-15-16(13-24-30(15)20-25-18(31)17-7-5-10-29(17)26-20)19(32)28-12-11-27(14-23(28)8-6-9-23)21(33)34-22(2,3)4/h5,7,10,13H,6,8-9,11-12,14H2,1-4H3,(H,25,26,31)
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InChIKey
QEFYCTKQRJHROB-UHFFFAOYSA-N
Physicochemical Property
logP
2.13232
Rotatable Bonds
2
Heavy Atom Count
34
Polar Areas
117.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 137049329
ChEMBL ID
CHEMBL4513494
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 = 300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2 nM