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Antimalarial agent 15

CAT: 0013-GTR19185241-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185241-02Size:50 mg
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Description
Antimalarial agent 15 is a potent small-molecule inhibitor of Plasmodium falciparum 3D7, demonstrating an IC50 of 20 nM. It is a valuable research tool for studying parasite biology and for in vitro antimalarial drug discovery efforts.
CAS Number
956928-33-9
Field of Research
Infectious Disease & Virology
Smiles
C (OC) (=O) [C@@H]1CC2=C (NC=3C2=CC=CC3) CN1C (COC4=C5C (=CC (C) =C4) OC (=O) C=C5CCCC) =O
Molecular Formula
C29H30N2O6
Molecular Weight
502.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antimalarial agent 15
CAS Number956928-33-9
PubChem CID16399017
IUPAC Namemethyl (3S)-2-[2-(4-butyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
Molecular FormulaC29H30N2O6
Molecular Weight502.6
XLogP4.9
Topological Polar Surface Area97.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity905
SMILES
CCCCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)N3CC4=C(C[C@H]3C(=O)OC)C5=CC=CC=C5N4
InChI
InChI=1S/C29H30N2O6/c1-4-5-8-18-13-27(33)37-25-12-17(2)11-24(28(18)25)36-16-26(32)31-15-22-20(14-23(31)29(34)35-3)19-9-6-7-10-21(19)30-22/h6-7,9-13,23,30H,4-5,8,14-16H2,1-3H3/t23-/m0/s1
InChIKey
USKDWDUNHJEKIJ-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of Antimalarial agent 15
CAS: 956928-33-9
CID: 16399017
Formula: C29H30N2O6
MW: 502.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.6
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass502.21038668
Monoisotopic Mass502.21038668
Topological Polar Surface Area97.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity905
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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