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PIQ-2

CAT: 0013-GTR19239815-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239815-02Size:100 mg
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Description
PIQ-2 (compound 54) is a potent antiprotozoal agent effective against Plasmodium falciparum (3D7 strain) and Babesia divergens (Rouen strain), with IC50 values of 9.4 nM and 1.6 nM, respectively. This small molecule is a valuable research tool for studying malaria and babesiosis in in vitro assays.
CAS Number
3035141-23-9
Field of Research
Infectious Disease & Virology
Smiles
O=C ([O-]) C (F) (F) F.O=C1C (=CC=2C=3C (=CNC13) CC[N+]2C) NCCC4=CNC=5C=CC=CC54
Molecular Formula
C23H21F3N4O3
Molecular Weight
458.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

10-[2-(1H-indol-3-yl)ethylamino]-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate
CAS Number3035141-23-9
PubChem CID172652625
IUPAC Name10-[2-(1H-indol-3-yl)ethylamino]-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate
Molecular FormulaC23H21F3N4O3
Molecular Weight458.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity864
SMILES
C[N+]1=C2C=C(C(=C3C2=C(CC1)C=N3)O)NCCC4=CNC5=CC=CC=C54.C(=O)(C(F)(F)F)[O-]
InChI
InChI=1S/C21H20N4O.C2HF3O2/c1-25-9-7-14-12-24-20-19(14)18(25)10-17(21(20)26)22-8-6-13-11-23-16-5-3-2-4-15(13)16;3-2(4,5)1(6)7/h2-5,10-12,23H,6-9H2,1H3,(H,22,24,26);(H,6,7)
InChIKey
CNVCBKLQLNFCOT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 10-[2-(1H-indol-3-yl)ethylamino]-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol;2,2,2-trifluoroacetate
CAS: 3035141-23-9
CID: 172652625
Formula: C23H21F3N4O3
MW: 458.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass458.15657503
Monoisotopic Mass458.15657503
Topological Polar Surface Area104 Ų
Heavy Atom Count33
Formal Charge0
Complexity864
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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