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Roxyl-9

CAT: 0804-HY-D0033-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-D0033-02Size:10 mg
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Description
Roxyl-9 is a IDO1 (Indoleamine 2,3-dioxygenase 1) inhibitor[1].
CAS Number
202582-08-9
UNSPSC
12352005
Target
Indoleamine 2,3-Dioxygenase (IDO)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/roxyl-9.html
Purity
99.22
Solubility
DMSO : 5.56 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(O)C1=CC=C(CN2N=NC3=CC4=CC=CC=C4C=C32)C=C1
Molecular Formula
C18H13N3O2
Molecular Weight
303.32
References & Citations
[1]Guangwei Xu, et al. A highly potent and selective inhibitor Roxyl-WL targeting IDO1 promotes immune response against melanoma. J Enzyme Inhib Med Chem. 2018 Dec;33 (1) :1089-1094.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
IDO1

Chemical Information

4-(Benzo[f]benzotriazol-3-ylmethyl)benzoic acid
CAS Number202582-08-9
PubChem CID852060
IUPAC Name4-(benzo[f]benzotriazol-3-ylmethyl)benzoic acid
Molecular FormulaC18H13N3O2
Molecular Weight303.3
XLogP3.1
Topological Polar Surface Area68
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity436
SMILES
C1=CC=C2C=C3C(=CC2=C1)N=NN3CC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C18H13N3O2/c22-18(23)13-7-5-12(6-8-13)11-21-17-10-15-4-2-1-3-14(15)9-16(17)19-20-21/h1-10H,11H2,(H,22,23)
InChIKey
CPVINIGXGKJNOS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Benzo[f]benzotriazol-3-ylmethyl)benzoic acid
CAS: 202582-08-9
CID: 852060
Formula: C18H13N3O2
MW: 303.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.3
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass303.100776666
Monoisotopic Mass303.100776666
Topological Polar Surface Area68 Ų
Heavy Atom Count23
Formal Charge0
Complexity436
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

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