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BIO-32546

CAT: 0931-T10545-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T10545-02Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1548743-66-3
Target
PDE
Related Pathways
Metabolism
Purity
0.984
Bioactivity
BIO-32546 (S-isomer) is a highly potent regulator of autotaxin (ATX) with an IC50 value of 1 nM.
Smiles
C(F)(F)(F)C=1C2=C(C=CC1O[C@@H]3CC[C@H](C(F)(F)F)CC3)C=CC([C@H](C)N4C5(CC(C(O)=O)CC4(CC5)[H])[H])=C2
Molecular Formula
C28H31F6NO3
Molecular Weight
543.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

8-((S)-1-(8-(trifluoromethyl)-7-((1s,4R)-4-(trifluoromethyl)cyclohexyloxy)naphthalen-2-yl)ethyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CAS Number1548743-66-3
PubChem CID90027494
IUPAC Name8-[(1S)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
Molecular FormulaC28H31F6NO3
Molecular Weight543.5
XLogP5.3
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity827
SMILES
C[C@@H](C1=CC2=C(C=C1)C=CC(=C2C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O
InChI
InChI=1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18?,19?,20?,21?,22?/m0/s1
InChIKey
PZASAAIJIFDWSB-CKPDSHCKSA-N
Chemical Structure
2D Structure
2D structure of 8-((S)-1-(8-(trifluoromethyl)-7-((1s,4R)-4-(trifluoromethyl)cyclohexyloxy)naphthalen-2-yl)ethyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CAS: 1548743-66-3
CID: 90027494
Formula: C28H31F6NO3
MW: 543.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.5
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass543.22081282
Monoisotopic Mass543.22081282
Topological Polar Surface Area49.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity827
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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