Name: Itacitinib adipate
Rating: 5 (10 reviews)

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结构编辑

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HIT ID:HIT212672376
Cas No:1334302-63-4
常用名:Itacitinib adipate
IUPAC:2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile; hexanedioic acid
IUPAC:2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile; hexanedioic acid
InChI key:CEGWJIQFBNFMHQ-UHFFFAOYSA-N

分子式:C32H33F4N9O5
分子量:699.668
氢键供体数 (HBD):1
氢键受体数 (HBA):7
LogP:1.8770988
SMILES:OC(=O)CCCCC(O)=O.Fc1c(ccnc1C(F)(F)F)C(=O)N1CCC(CC1)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
SMILES:OC(=O)CCCCC(O)=O.Fc1c(ccnc1C(F)(F)F)C(=O)N1CCC(CC1)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12

Itacitinib adipate is an orally bioavailable and selective JAK1 inhibitor,Itacitinib adipate has been tested for efficacy and safety in a phase II trial in myelofibrosis.

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