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ARN16186

CAT: 0931-T85726-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T85726-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2320555-85-7
Target
Others
Related Pathways
Others
Bioactivity
ARN16186; ARN 16186; ARN-16186 is a phosphatidylinositol 3-kinase (PI3K) inhibitor with potential antineoplastic activity. This compound targets and inhibits the PI3K enzyme, which may result in the inhibition of the PI3K/Akt signaling pathway and thus inhibit cell growth and induce apoptosis in susceptible tumor cell populations.
Smiles
S(=O)(=O)(N1[C@@]2(C[C@@H](OC3=CC=C(CCCC)C=C3)C[C@]1(CC2)[H])[H])C=4C(C)=NNC4C
Molecular Formula
C22H31N3O3S
Molecular Weight
417.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
CAS Number2320555-85-7
PubChem CID138596112
IUPAC Name(1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
Molecular FormulaC22H31N3O3S
Molecular Weight417.6
XLogP4.9
Topological Polar Surface Area83.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity630
SMILES
CCCCC1=CC=C(C=C1)OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)C4=C(NN=C4C)C
InChI
InChI=1S/C22H31N3O3S/c1-4-5-6-17-7-11-20(12-8-17)28-21-13-18-9-10-19(14-21)25(18)29(26,27)22-15(2)23-24-16(22)3/h7-8,11-12,18-19,21H,4-6,9-10,13-14H2,1-3H3,(H,23,24)/t18-,19+,21?
InChIKey
KFNOXWKDOQOBKO-PMSBKCLSSA-N
Chemical Structure
2D Structure
2D structure of (1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
CAS: 2320555-85-7
CID: 138596112
Formula: C22H31N3O3S
MW: 417.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.6
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass417.20861303
Monoisotopic Mass417.20861303
Topological Polar Surface Area83.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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