AC430   Click here for help

GtoPdb Ligand ID: 9177

Synonyms: AC-430
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: AC430 is an investigational, potent and selective small molecule inhibitor of janus kinase 2 (JAK2) being developed by Ambit (now owned by Daiichi Sankyo) for the treatment of cancer and autoimmune diseases. AC430 is the (R) optical isomer claimed in patent US8703943 [1], although the (S) isomer and racemate are also discussed in the patent descriptions.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 86.72
Molecular weight 349.13
XLogP 3.37
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(cc1)C(c1nc(Nc2n[nH]c(c2)C)c2c(n1)cccc2)O
Isomeric SMILES Fc1ccc(cc1)[C@H](c1nc(Nc2n[nH]c(c2)C)c2c(n1)cccc2)O
InChI InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)/t17-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
GtoPdb PubChem SID 315661260
PubChem CID 56833309
Search Google for chemical match using the InChIKey DCRWIATZWHLIPN-QGZVFWFLSA-N
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