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Deoxytopsentin

CAT: 0931-TN10000-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10000-01Size:10 mg
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CAS Number
112515-42-1
Target
PKM
Related Pathways
Metabolism
Bioactivity
Deoxytopsentin is a compound found in marine sponges that acts as an inhibitor of methicillin-resistant Staphylococcus aureus (MRSA) pyruvate kinase (PK) with an IC50 of 240 nM. Deoxytopsentin is useful in research focused on anti-infection.
Smiles
O=C(C1=NC=C(N1)C2=CNC=3C=CC=CC32)C4=CNC=5C=CC=CC54
Molecular Formula
C20H14N4O
Molecular Weight
326.351
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Deoxytopsentin

Deoxytopsentin has been reported in Spongosorites genitrix and Spongosorites with data available.

CAS Number112515-42-1
PubChem CID183527
IUPAC Name1H-indol-3-yl-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]methanone
Molecular FormulaC20H14N4O
Molecular Weight326.4
XLogP3.7
Topological Polar Surface Area77.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity512
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=CN=C(N3)C(=O)C4=CNC5=CC=CC=C54
InChI
InChI=1S/C20H14N4O/c25-19(15-10-22-17-8-4-2-6-13(15)17)20-23-11-18(24-20)14-9-21-16-7-3-1-5-12(14)16/h1-11,21-22H,(H,23,24)
InChIKey
OBDUUEITYHUFCW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Deoxytopsentin
CAS: 112515-42-1
CID: 183527
Formula: C20H14N4O
MW: 326.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.4
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass326.11676108
Monoisotopic Mass326.11676108
Topological Polar Surface Area77.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity512
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

Alternative Products

CatalogName
HY-N15451Deoxytopsentin

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