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A-317491

CAT: 0013-GTR19155658-08Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19155658-08Size:100 mg
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Description
A-317491 is a non-nucleotide P2X3 (Ki: 22 nM) and P2X2/3 receptor (Ki: 9 nM) antagonist, which inhibits calcium flux mediated by the receptors.
CAS Number
475205-49-3
Product Name Alternative
ABT 202
Purity
>98% (HPLC)
Solubility
DMSO : 47 mg/mL (83.10 mM) ; H2O : < 0.1 mg/mL (insoluble)
Smiles
O=C (C1=CC (C (N (CC2=CC=CC (OC3=CC=CC=C3) =C2) [C@H]4CCCC5=C4C=CC=C5) =O) =C (C (O) =O) C=C1C (O) =O) O
Molecular Formula
C33H27NO8
Molecular Weight
565.57
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

A-317491

structure in first source

CAS Number475205-49-3
PubChem CID9829395
IUPAC Name5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
Molecular FormulaC33H27NO8
Molecular Weight565.6
XLogP5.3
Topological Polar Surface Area141
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity979
SMILES
C1C[C@@H](C2=CC=CC=C2C1)N(CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC(=C(C=C5C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
InChIKey
VQGBOYBIENNKMI-LJAQVGFWSA-N
Chemical Structure
2D Structure
2D structure of A-317491
CAS: 475205-49-3
CID: 9829395
Formula: C33H27NO8
MW: 565.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.6
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass565.17366682
Monoisotopic Mass565.17366682
Topological Polar Surface Area141 Ų
Heavy Atom Count42
Formal Charge0
Complexity979
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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