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QM385

CAT: 0931-T12600-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T12600-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2093421-02-2
Target
Others, Reactive Oxygen Species
Related Pathways
Metabolism, Immunology/Inflammation, NF-κB, Others
Bioactivity
QM385 is a potent inhibitor of sepiapterin reductase (SPR) (IC50 of 1.49 nM) .
Smiles
Cc1c(cnn1-c1nn2cccc2c(=O)[nH]1)C(=O)N1CCN(CC(F)(F)F)CC1
Molecular Formula
C17H18F3N7O2
Molecular Weight
409.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 137049058
CAS Number2093421-02-2
PubChem CID137049058
IUPAC Name2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
Molecular FormulaC17H18F3N7O2
Molecular Weight409.4
XLogP1.4
Topological Polar Surface Area87.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity693
SMILES
CC1=C(C=NN1C2=NN3C=CC=C3C(=O)N2)C(=O)N4CCN(CC4)CC(F)(F)F
InChI
InChI=1S/C17H18F3N7O2/c1-11-12(15(29)25-7-5-24(6-8-25)10-17(18,19)20)9-21-27(11)16-22-14(28)13-3-2-4-26(13)23-16/h2-4,9H,5-8,10H2,1H3,(H,22,23,28)
InChIKey
GPMQVMCLRRPIIE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 137049058
CAS: 2093421-02-2
CID: 137049058
Formula: C17H18F3N7O2
MW: 409.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.4
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass409.14740733
Monoisotopic Mass409.14740733
Topological Polar Surface Area87.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity693
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5753755QM385

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