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AR-C102222 hydrochloride

CAT: 0931-T10361-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T10361-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1781934-50-6
Target
Others, NO Synthase
Related Pathways
Immunology/Inflammation, Others
Bioactivity
AR-C102222 hydrochloride is a competitive, orally active, and highly selective inducible nitric oxide synthase (iNOS) inhibitor (IC50: 37 nM) . It has antinociception and anti-inflammatory activities.
Smiles
Cl.NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12
Molecular Formula
C19H17ClF2N6O
Molecular Weight
418.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

AR-C102222 (hydrochloride)
CAS Number1781934-50-6
PubChem CID21192822
IUPAC Name5-(4-amino-5,8-difluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbonyl)pyridine-2-carbonitrile;hydrochloride
Molecular FormulaC19H17ClF2N6O
Molecular Weight418.8
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count29
Formal Charge0
Complexity698
SMILES
C1CN(CCC12NC3=C(C=CC(=C3C(=N2)N)F)F)C(=O)C4=CN=C(C=C4)C#N.Cl
InChI
InChI=1S/C19H16F2N6O.ClH/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11;/h1-4,10,25H,5-8H2,(H2,23,26);1H
InChIKey
FJFMOBYDHGJDGV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AR-C102222 (hydrochloride)
CAS: 1781934-50-6
CID: 21192822
Formula: C19H17ClF2N6O
MW: 418.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass418.1120432
Monoisotopic Mass418.1120432
Topological Polar Surface Area107 Ų
Heavy Atom Count29
Formal Charge0
Complexity698
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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