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Autotaxin modulator 1

CAT: 0804-HY-12812-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12812-01Size:5 mg
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Description
Autotaxin modulator 1 is an autotaxin (ATX) enzyme inhibitor, extracted from patent WO 2014018881 A1, Compound Example 12b. Autotaxin modulator 1 is expected to be useful for researching demyelination due to injury or disease, as well as for researching proliferative disorders such as cancer[1].
CAS Number
1548743-69-6
UNSPSC
12352005
Target
Phosphodiesterase (PDE)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/Autotaxin-modulator-1.html
Concentration
10mM
Purity
99.40
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1CC(N2[C@@H](C3=CC=C4C=CC(O[C@H]5CC[C@@H](C(F)(F)F)CC5)=C(C(F)(F)F)C4=C3)C)CCC2C1)O
Molecular Formula
C28H31F6NO3
Molecular Weight
543.54
References & Citations
[1]Guckian, Kevin, et al. Preparation of naphthalenes and isoquinolines as ATX modulating agents. WO 2014018881 A1.
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
Autotaxin

Chemical Information

Autotaxin modulator 1
CAS Number1548743-69-6
PubChem CID90032900
IUPAC Name8-[(1R)-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?/m1/s1
InChIKey
PZASAAIJIFDWSB-WMHNCSEASA-N
Chemical Structure
2D Structure
2D structure of Autotaxin modulator 1
CAS: 1548743-69-6
CID: 90032900
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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