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DNA crosslinker 6

CAT: 0804-HY-168619Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-168619Size:1 Each
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Description
DNA crosslinker 6 (compound 1) is an anti-kinetoplastid compound. DNA crosslinker 6 has a strong ability to bind AT-DNA and can inhibit the binding of AT-hook 1 to DNA (IC50=0.03 µM) . In addition, DNA crosslinker 6 also has antiprotozoal activity, with an EC50 value of 0.83 µM for the inhibition of T. brucei[1].
CAS Number
272791-87-4
UNSPSC
12352211
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/dna-crosslinker-6.html
Smiles
O=C(NC1=CC=C(NC2=NCCN2)C=C1)C3=CC=C(NC4=NCCN4)C=C3
Molecular Formula
C19H21N7O
Molecular Weight
363.42
References & Citations
[1]Nué-Martinez J J, et al. Crystal structure of the HMGA AT-hook 1 domain bound to the minor groove of AT-rich DNA and inhibition by antikinetoplastid drugs[J]. Scientific Reports, 2024, 14 (1) : 26173.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

DNA crosslinker 6
CAS Number272791-87-4
PubChem CID24800508
IUPAC Name4-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzamide
Molecular FormulaC19H21N7O
Molecular Weight363.4
XLogP0.1
Topological Polar Surface Area102
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity575
SMILES
C1CN=C(N1)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)NC4=NCCN4
InChI
InChI=1S/C19H21N7O/c27-17(13-1-3-15(4-2-13)25-18-20-9-10-21-18)24-14-5-7-16(8-6-14)26-19-22-11-12-23-19/h1-8H,9-12H2,(H,24,27)(H2,20,21,25)(H2,22,23,26)
InChIKey
LDJIXMMIBFEFIF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DNA crosslinker 6
CAS: 272791-87-4
CID: 24800508
Formula: C19H21N7O
MW: 363.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight363.4
XLogP30.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass363.18075832
Monoisotopic Mass363.18075832
Topological Polar Surface Area102 Ų
Heavy Atom Count27
Formal Charge0
Complexity575
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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