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DMT1 blocker 2

CAT: 0013-GTR19156489-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19156489-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DMT1 blocker 2, compound 12f, is a direct inhibitor of divalent metal transporter 1 (DMT1) with an IC50 hydrogen peroxide value of 0.83, which is expected to block iron uptake by intestinal epithelial cells in vivo.
CAS Number
1062648-63-8
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO:48 mg/mL (182.3 mM; Need ultrasonic)
Smiles
OC1=C2C3=CC=CC=C3CCC2=NN1C4=NC=CC=C4
Molecular Formula
C16H13N3O
Molecular Weight
263.29
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

DMT1 blocker 2
CAS Number1062648-63-8
PubChem CID25016113
IUPAC Name2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one
Molecular FormulaC16H13N3O
Molecular Weight263.29
XLogP2.7
Topological Polar Surface Area45.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity445
SMILES
C1CC2=C(C3=CC=CC=C31)C(=O)N(N2)C4=CC=CC=N4
InChI
InChI=1S/C16H13N3O/c20-16-15-12-6-2-1-5-11(12)8-9-13(15)18-19(16)14-7-3-4-10-17-14/h1-7,10,18H,8-9H2
InChIKey
BKZBNMNLRQXSHY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DMT1 blocker 2
CAS: 1062648-63-8
CID: 25016113
Formula: C16H13N3O
MW: 263.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight263.29
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass263.105862047
Monoisotopic Mass263.105862047
Topological Polar Surface Area45.2 Ų
Heavy Atom Count20
Formal Charge0
Complexity445
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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