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Enpp-1-IN-22

CAT: 0804-HY-162911Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-162911Size:1 Each
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Description
Enpp-1-IN-22 is an orally bioavailable prodrug of the potent ENPP1 inhibitor paraformaldehyde with antitumor activity[1].
CAS Number
2954111-09-0
UNSPSC
12352005
Target
Phosphodiesterase (PDE)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/enpp-1-in-22.html
Smiles
COC1=NC2=NC=CC(OC3=CC=C(CP(OCOC(C(C)(C)C)=O)(OCOC(C(C)(C)C)=O)=O)C=C3)=C2C=C1
Molecular Formula
C28H35N2O9P
Molecular Weight
574.56
References & Citations
[1]Gao S, et al. Discovery of Orally Bioavailable Phosphonate Prodrugs of Potent ENPP1 Inhibitors for Cancer Treatment[J]. European Journal of Medicinal Chemistry, 2024: 116853.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

[2,2-Dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CAS Number2954111-09-0
PubChem CID172652581
IUPAC Name[2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
Molecular FormulaC28H35N2O9P
Molecular Weight574.6
XLogP5.1
Topological Polar Surface Area132
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count15
Heavy Atom Count40
Formal Charge0
Complexity844
SMILES
CC(C)(C)C(=O)OCOP(=O)(CC1=CC=C(C=C1)OC2=C3C=CC(=NC3=NC=C2)OC)OCOC(=O)C(C)(C)C
InChI
InChI=1S/C28H35N2O9P/c1-27(2,3)25(31)35-17-37-40(33,38-18-36-26(32)28(4,5)6)16-19-8-10-20(11-9-19)39-22-14-15-29-24-21(22)12-13-23(30-24)34-7/h8-15H,16-18H2,1-7H3
InChIKey
PEGZDBDJGHOIAP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [2,2-Dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CAS: 2954111-09-0
CID: 172652581
Formula: C28H35N2O9P
MW: 574.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight574.6
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count15
Exact Mass574.20801770
Monoisotopic Mass574.20801770
Topological Polar Surface Area132 Ų
Heavy Atom Count40
Formal Charge0
Complexity844
Isotope Atom Count0
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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