1.0 2011-09-21 00:24:19 UTC 2015-10-09 22:31:21 UTC FDB023076 Deacetyldiltiazem Deacetyldiltiazem is a metabolite product of the drug Diltiazem (a coronary vasodilator), and is present in the plasma of individuals taking that medication. (PMID 2328299) The action mechanisms involved in the effect of Deacetyldiltiazem on blood rheological (erythrocyte deformation) properties appeared to be similar to Diltiazem, but different from other metabolites of this drug. (PMID 3411434) [HMDB] Diltiazem C20H24N2O3S 372.481 372.150763334 (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one desacetyldiltiazem 42399-40-6 COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1 NZHUXMZTSSZXSB-MOPGFXCFSA-N belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms). Benzothiazepines Organic compounds Organoheterocyclic compounds Benzothiazepines Aromatic heteropolycyclic compounds Alkyl aryl ethers Alkylarylthioethers Amino acids and derivatives Anisoles Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Lactams Methoxybenzenes Organic oxides Organopnictogen compounds Phenoxy compounds Secondary alcohols Tertiary carboxylic acid amides Trialkylamines Alcohol Alkyl aryl ether Alkylarylthioether Amine Amino acid or derivatives Anisole Aromatic heteropolycyclic compound Aryl thioether Azacycle Benzenoid Benzothiazepine Carbonyl group Carboxamide group Carboxylic acid derivative Ether Hydrocarbon derivative Lactam Methoxybenzene Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol ether Phenoxy compound Secondary alcohol Tertiary aliphatic amine Tertiary amine Tertiary carboxylic acid amide Thioether Solid logp 2.31 ALOGPS logs -3.50 ALOGPS solubility 1.19e-01 g/l ALOGPS logp 2.29 ChemAxon pka_strongest_acidic 12.33 ChemAxon pka_strongest_basic 8.18 ChemAxon iupac (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one ChemAxon average_mass 372.481 ChemAxon mono_mass 372.150763334 ChemAxon smiles COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O ChemAxon formula C20H24N2O3S ChemAxon inchi InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1 ChemAxon inchikey NZHUXMZTSSZXSB-MOPGFXCFSA-N ChemAxon polar_surface_area 53.01 ChemAxon refractivity 105.21 ChemAxon polarizability 39.29 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26609 Specdb::CMs 38487 Specdb::CMs 170631 Specdb::MsMs 2149 Specdb::MsMs 2150 Specdb::MsMs 2151 Specdb::MsMs 324994 Specdb::MsMs 324995 Specdb::MsMs 324996 Specdb::MsMs 373543 Specdb::MsMs 373544 Specdb::MsMs 373545 Specdb::MsMs 2229090 Specdb::MsMs 2231412 Specdb::MsMs 2232807 Specdb::MsMs 2233743 Specdb::MsMs 2235184 Specdb::MsMs 2721726 Specdb::MsMs 2721727 Specdb::MsMs 2721728 Specdb::MsMs 2961021 Specdb::MsMs 2961022 Specdb::MsMs 2961023 Specdb::NmrOneD 1910 Specdb::NmrTwoD 1845 HMDB02873 #<Reference:0x00005636d2106148> #<Reference:0x00005636d2105f68> #<Reference:0x00005636d2105d60> #<Reference:0x00005636d2105ba8> #<Reference:0x00005636d2105978> #<Reference:0x00005636d21057c0> #<Reference:0x00005636d2105608> #<Reference:0x00005636d21053d8> #<Reference:0x00005636d2105180> #<Reference:0x00005636d2104f50> #<Reference:0x00005636d2104d20> #<Reference:0x00005636d2104a50> #<Reference:0x00005636d2104820> #<Reference:0x00005636d2104618> #<Reference:0x00005636d2104460> #<Reference:0x00005636d2104258> #<Reference:0x00005636d2104050> #<Reference:0x00005636d20dbe48> #<Reference:0x00005636d20dbbf0> #<Reference:0x00005636d20db920> #<Reference:0x00005636d20db650> #<Reference:0x00005636d20db3a8> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columba 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 Animal Capra aegagrus hircus 9925 Domestic pig Type 1 Animal Sus scrofa domesticus 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus cuniculus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus hemionus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823