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Alexidine dihydrochloride

CAT: 1568-C01868-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C01868-01Size:5 mg
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CAS Number
1715-30-6
SKU
C01868-5mg
Target
Phosphatase
Applications
Metabolism
Additionnal Information
Alexidine dihydrochloride, a dibiguanide compound, is an effective and selective inhibitor of protein tyrosine phosphatases localized to mitochondrion 1 (PTPMT1) with an IC50 of 1.08 μM in vitro. It has the potential to treat type II diabetes.

Chemical Information

Alexidine dihydrochloride
CAS Number1715-30-6
PubChem CID102678
IUPAC Name1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride
Molecular FormulaC26H58Cl2N10
Molecular Weight581.7
Topological Polar Surface Area178
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count4
Rotatable Bond Count23
Heavy Atom Count38
Formal Charge0
Complexity601
SMILES
CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N.Cl.Cl
InChI
InChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H
InChIKey
BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Alexidine dihydrochloride
CAS: 1715-30-6
CID: 102678
Formula: C26H58Cl2N10
MW: 581.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight581.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count4
Rotatable Bond Count23
Exact Mass580.4222973
Monoisotopic Mass580.4222973
Topological Polar Surface Area178 Ų
Heavy Atom Count38
Formal Charge0
Complexity601
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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