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TgENR-IN-1

CAT: 0931-T87509-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87509-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1428626-91-8
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
TgENR-IN-1 (Compound 5a), serving as an inhibitor of Toxoplasma gondii enoyl reductase (TgENR), inhibits 25% of TgENR activity at a concentration of 1 μM. It exhibits toxicity in parasite tissue with an IC 50 value of >10 μM [1].
Smiles
O(C1=C(O)C=C(Cl)C=C1)C2=CC=C(CN3CCN(C)CC3)C=C2
Molecular Formula
C18H21ClN2O2
Molecular Weight
332.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

TgENR-IN-1
CAS Number1428626-91-8
PubChem CID71579807
IUPAC Name5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenol
Molecular FormulaC18H21ClN2O2
Molecular Weight332.8
XLogP3.4
Topological Polar Surface Area35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity355
SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)Cl)O
InChI
InChI=1S/C18H21ClN2O2/c1-20-8-10-21(11-9-20)13-14-2-5-16(6-3-14)23-18-7-4-15(19)12-17(18)22/h2-7,12,22H,8-11,13H2,1H3
InChIKey
AAAOHZKJEOMMFK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TgENR-IN-1
CAS: 1428626-91-8
CID: 71579807
Formula: C18H21ClN2O2
MW: 332.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.8
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass332.1291556
Monoisotopic Mass332.1291556
Topological Polar Surface Area35.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity355
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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