Ketcher 07032414102D 1   1.00000     0.00000     0

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    7.5462  -12.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  6     0  0
  6  8  1  0     0  0
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  7  9  1  0     0  0
  7 10  1  0     0  0
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 22 23  1  0     0  0
M  END
> <ID>
CHEBI:188197

> <NAME>
AR-42

> <DEFINITION>
A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-3-methyl-2-phenylbutanoic acid with the amino group of 4-amino-N-hydroxybenzamide. It is a pan-HDAC inhibitor that was in clinical development for the treatment of hematological malignancies and solid tumours.

> <STAR>
3

> <SYNONYM>
REC2282; REC-2282; REC 2282; OSU-HDAC42; N-hydroxy-4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzamide; HDAC-42; AR42; AR 42; (S)-HDAC-42; (S)-HDAC 42

> <IUPAC_NAME>
N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide

> <FORMULA>
C18H20N2O3

> <MASS>
312.369

> <MONOISOTOPIC_MASS>
312.14739

> <CHARGE>
0

> <SMILES>
CC(C)[C@H](C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1

> <INCHI>
InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1

> <INCHIKEY>
LAMIXXKAWNLXOC-INIZCTEOSA-N

> <CAS_REGISTRY_NUMBER>
935881-37-1

> <DRUGBANK_ACCESSION>
DB12707

> <PDBECHEM_ACCESSION>
QCP

> <PUBMED_CITATION>
24934933; 25748177; 26429859; 26464423; 26936353; 26993777; 27889645; 28109246; 28181686; 28270022; 28829799; 30008890; 30248347; 31102271; 31755702; 31897232; 31908417; 31930715; 32037935; 32383881; 32503121; 33492438; 33542077; 33811162; 34560571; 34618345; 34667843; 34680215; 35761463; 36412121; 36669725; 37365234; 37728477; 37747363; 37884963

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