Name: Purfalcamine
Rating: 5 (10 reviews)

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HIT ID:HIT214322101
Cas No:1038620-68-6
常用名:Purfalcamine
IUPAC:9-(3-fluorophenyl)-N6-[4-(piperidine-1-carbonyl)phenyl]-N2-[(1r,4r)-4-aminocyclohexyl]-9H-purine-2,6-diamine
IUPAC:9-(3-fluorophenyl)-N6-[4-(piperidine-1-carbonyl)phenyl]-N2-[(1r,4r)-4-aminocyclohexyl]-9H-purine-2,6-diamine
InChI key:KRCOMOOXOZSNAJ-AFARHQOCSA-N

分子式:C29H33FN8O
分子量:528.636
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(F)c3)c2n1 |wU:4.7,wD:1.0,(4,8.47,;4,6.93,;2.67,6.16,;2.67,4.62,;4,3.85,;5.33,4.62,;5.33,6.16,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;1.33,-2.31,;,-3.08,;,-4.62,;-1.33,-5.39,;-2.67,-4.62,;-2.67,-3.08,;-1.33,-2.31,;-4,-5.39,;-4,-6.93,;-5.33,-4.62,;-6.67,-5.39,;-8,-4.62,;-8,-3.08,;-6.67,-2.31,;-5.33,-3.08,;;-1.46,-.48,;-2.37,.77,;-1.46,2.02,;-1.94,3.48,;-.91,4.63,;-1.39,6.09,;-2.89,6.41,;-3.92,5.27,;-5.43,5.59,;-3.45,3.8,;,1.54,;1.33,2.31,)|
SMILES:N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(F)c3)c2n1 |wU:4.7,wD:1.0,(4,8.47,;4,6.93,;2.67,6.16,;2.67,4.62,;4,3.85,;5.33,4.62,;5.33,6.16,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;1.33,-2.31,;,-3.08,;,-4.62,;-1.33,-5.39,;-2.67,-4.62,;-2.67,-3.08,;-1.33,-2.31,;-4,-5.39,;-4,-6.93,;-5.33,-4.62,;-6.67,-5.39,;-8,-4.62,;-8,-3.08,;-6.67,-2.31,;-5.33,-3.08,;;-1.46,-.48,;-2.37,.77,;-1.46,2.02,;-1.94,3.48,;-.91,4.63,;-1.39,6.09,;-2.89,6.41,;-3.92,5.27,;-5.43,5.59,;-3.45,3.8,;,1.54,;1.33,2.31,)|

Purfalcamine is an orally active, selective Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1) inhibitor with an IC50 of 17 nM and an EC50 of 230 nM. Purfalcamine has antimalarial activity and causes malaria parasites developmental arrest at the schizont stage[1][2].

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