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Antileishmanial agent-14

CAT: 0931-T78680-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T78680-01Size:25 mg
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CAS Number
1638956-72-5
Target
Parasite
Related Pathways
Microbiology/Virology
Bioactivity
Antileishmanial agent-14, a sulfuretin analog, exhibits potential activity against Leishmania donovani promastigotes (IC 50 = 4.1 μM) and inhibits infection by L. donovani amastigotes (IC 50 = 11.1 μM) [1].
Smiles
O=C\1C=2C(O/C1=C\C3=C(OC)C=CC(OC)=C3)=CC(OCCN4CCCC4)=CC2.Cl
Molecular Formula
C23H26ClNO5
Molecular Weight
431.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antileishmanial agent-14
CAS Number1638956-72-5
PubChem CID118723587
IUPAC Name(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
Molecular FormulaC23H26ClNO5
Molecular Weight431.9
Topological Polar Surface Area57.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity588
SMILES
COC1=CC(=C(C=C1)OC)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)OCCN4CCCC4.Cl
InChI
InChI=1S/C23H25NO5.ClH/c1-26-17-6-8-20(27-2)16(13-17)14-22-23(25)19-7-5-18(15-21(19)29-22)28-12-11-24-9-3-4-10-24;/h5-8,13-15H,3-4,9-12H2,1-2H3;1H/b22-14-;
InChIKey
UGJKJCCMAUWUTO-YDHFHHHVSA-N
Chemical Structure
2D Structure
2D structure of Antileishmanial agent-14
CAS: 1638956-72-5
CID: 118723587
Formula: C23H26ClNO5
MW: 431.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass431.1499506
Monoisotopic Mass431.1499506
Topological Polar Surface Area57.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity588
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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