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Antimalarial agent 8

CAT: 0013-GTR19185633-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185633-01Size:25 mg
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Description
Compound 7e (Antimalarial agent 8) is a novel, orally bioavailable small molecule. It demonstrates potent in vitro activity against Plasmodium falciparum and shows oral efficacy in a murine malaria model at 40 mg/kg, supporting its investigation for antimalarial drug discovery.
CAS Number
2715222-97-0
Field of Research
Infectious Disease & Virology
Smiles
Cl.CNCCNC (=O) c1cc2c3cccc (C) c3[nH]c2c (n1) -c1ccc (Cl) c (Cl) c1
Molecular Formula
C22H21Cl3N4O
Molecular Weight
463.79
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antimalarial agent 8
CAS Number2715222-97-0
PubChem CID163196446
IUPAC Name1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
Molecular FormulaC22H21Cl3N4O
Molecular Weight463.8
Topological Polar Surface Area69.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity579
SMILES
CC1=C2C(=CC=C1)C3=CC(=NC(=C3N2)C4=CC(=C(C=C4)Cl)Cl)C(=O)NCCNC.Cl
InChI
InChI=1S/C22H20Cl2N4O.ClH/c1-12-4-3-5-14-15-11-18(22(29)26-9-8-25-2)27-20(21(15)28-19(12)14)13-6-7-16(23)17(24)10-13;/h3-7,10-11,25,28H,8-9H2,1-2H3,(H,26,29);1H
InChIKey
VFUXYPUQCPMVGZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antimalarial agent 8
CAS: 2715222-97-0
CID: 163196446
Formula: C22H21Cl3N4O
MW: 463.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass462.078094
Monoisotopic Mass462.078094
Topological Polar Surface Area69.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity579
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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