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1193314-23-6 | Spiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indol]-2(1H)-one, 5,7'-dichloro-6'-fluoro-2',3',4',9'-tetrahydro-3'-methyl-, (1'R,3'S)-
CAS No: 1193314-23-6 Catalog No: AG000IMA MDL No:
Product Description
Catalog Number:
AG000IMA
Chemical Name:
Spiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indol]-2(1H)-one, 5,7'-dichloro-6'-fluoro-2',3',4',9'-tetrahydro-3'-methyl-, (1'R,3'S)-
CAS Number:
1193314-23-6
Molecular Formula:
C19H14Cl2FN3O
Molecular Weight:
390.2384
IUPAC Name:
(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one
InChI:
InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
InChI Key:
CKLPLPZSUQEDRT-WPCRTTGESA-N
SMILES:
C[C@H]1Cc2c3cc(F)c(cc3[nH]c2[C@@]2(N1)C(=O)Nc1c2cc(Cl)cc1)Cl
UNII:
Z7Q4FWA04P
Properties
Complexity:
609
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
389.05g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
390.239g/mol
Monoisotopic Mass:
389.05g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
56.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| Comparative chemical genomics reveal that the spiroindolone antimalarial KAE609 (Cipargamin) is a P-type ATPase inhibitor. | Scientific reports 20160101 |
| Open-label, single-dose, parallel-group study in healthy volunteers to determine the drug-drug interaction potential between KAE609 (cipargamin) and piperaquine. | Antimicrobial agents and chemotherapy 20150601 |
| Spiroindolone KAE609 for falciparum and vivax malaria. | The New England journal of medicine 20140731 |
| Spiroindolone that inhibits PfATPase4 is a potent, cidal inhibitor of Toxoplasma gondii tachyzoites in vitro and in vivo. | Antimicrobial agents and chemotherapy 20140301 |
| Na(+) regulation in the malaria parasite Plasmodium falciparum involves the cation ATPase PfATP4 and is a target of the spiroindolone antimalarials. | Cell host & microbe 20130213 |
| The spiroindolone drug candidate NITD609 potently inhibits gametocytogenesis and blocks Plasmodium falciparum transmission to anopheles mosquito vector. | Antimicrobial agents and chemotherapy 20120701 |
| Spiroindolones, a potent compound class for the treatment of malaria. | Science (New York, N.Y.) 20100903 |
| Spirotetrahydro beta-carbolines (spiroindolones): a new class of potent and orally efficacious compounds for the treatment of malaria. | Journal of medicinal chemistry 20100722 |
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