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QCM

Summary
Name:Givinostat
Synonyms:{6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate
Formula:C24 H27 N3 O4
Formal charge:0
Formula weight:421.489 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate
OpenEye OEToolkits2.0.7[6-(diethylaminomethyl)naphthalen-2-yl]methyl ~{N}-[4-(oxidanylcarbamoyl)phenyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(c3ccc(NC(OCc1ccc2c(c1)ccc(c2)CN(CC)CC)=O)cc3)(NO)=O
InChIInChI1.03InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyInChI1.03YALNUENQHAQXEA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
SMILESCACTVS3.385CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO
SMILESOpenEye OEToolkits2.0.7CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO

217705

PDB entries from 2024-03-27

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