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Minodronic acid-d4

CAT: 0804-HY-16322S-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-16322S-01Size:5 mg
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Description
Minodronic acid-d4 is deuterium labeled Minodronic acid. Minodronic acid (YM-529) is a third-generation bisphosphonate that directly and indirectly prevents proliferation, induces apoptosis, and inhibits metastasis of various types of cancer cells. Minodronic acid (YM-529) is an antagonist of purinergic P2X2/3 receptors involved in pain[1][2].
CAS Number
1807367-80-1
Product Name Alternative
YM-529-d4
UNSPSC
12352005
Target
Apoptosis; Isotope-Labeled Compounds; P2X Receptor
Type
Isotope-Labeled Compounds
Related Pathways
Apoptosis; Membrane Transporter/Ion Channel; Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Solubility
10 mM in DMSO
Smiles
O=P(O)(O)C(P(O)(O)=O)(O)CC1=CN=C2N1C([2H])=C([2H])C([2H])=C2[2H]
Molecular Formula
C9H8D4N2O7P2
Molecular Weight
326.17
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Sato K, et al. A third-generation bisphosphonate, minodronic acid (YM529), successfully prevented the growth of bladder cancer in vitro and in vivo. Br J Cancer. 2006 Nov 20;95 (10) :1354-61.|[3]Tanaka M, et al. Minodronic acid induces morphological changes in osteoclasts at bone resorption sites and reaches a level required for antagonism of purinergic P2X2/3 receptors. J Bone Miner Metab. 2018 Jan;36 (1) :54-63.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported
Isoform
P2X2 Receptor; P2X3 Receptor

Chemical Information

Minodronic acid-d4
CAS Number1807367-80-1
PubChem CID163322428
IUPAC Name[1-hydroxy-1-phosphono-2-(5,6,7,8-tetradeuterioimidazo[1,2-a]pyridin-3-yl)ethyl]phosphonic acid
Molecular FormulaC9H12N2O7P2
Molecular Weight326.17
XLogP-2.2
Topological Polar Surface Area153
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity439
SMILES
[2H]C1=C(C2=NC=C(N2C(=C1[2H])[2H])CC(O)(P(=O)(O)O)P(=O)(O)O)[2H]
InChI
InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)/i1D,2D,3D,4D
InChIKey
VMMKGHQPQIEGSQ-RHQRLBAQSA-N
Chemical Structure
2D Structure
2D structure of Minodronic acid-d4
CAS: 1807367-80-1
CID: 163322428
Formula: C9H12N2O7P2
MW: 326.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.17
XLogP3-2.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass326.03708171
Monoisotopic Mass326.03708171
Topological Polar Surface Area153 Ų
Heavy Atom Count20
Formal Charge0
Complexity439
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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