Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1474)
Drug Name
ABT-001
Synonyms
Bronica; SERATRODAST; Seratrodast [USAN:INN]; (+-)-7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid; 112665-43-7; 7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid; 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid; A 73001; A-73001; AA 2414; AA-2414; ABT 001; ABT-001; Abbott 73001; Abbott-73001; Benzeneheptanoic acid, zeta-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (+-)-; C22H26O4; CCRIS 8939; DSSTox_CID_1397; DSSTox_RID_76138; NCGC00181296-01
Indication Asthma [ICD11: CA23] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 354.4 Topological Polar Surface Area 71.4
Heavy Atom Count 26 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
2449
PubChem SID
5584519 ; 7848186 ; 7980464 ; 8151634 ; 12013832 ; 14876439 ; 29221613 ; 48414587 ; 49830166 ; 49880326 ; 50125893 ; 57321321 ; 74807047 ; 81094522 ; 85210460 ; 91615962 ; 103267220 ; 103808130 ; 104300620 ; 117584139 ; 121362280 ; 126671552 ; 129880275 ; 131294765 ; 134224157 ; 134338980 ; 134340368 ; 135017832 ; 135371343 ; 135697578 ; 137010169 ; 137619469 ; 144076118 ; 144206327 ; 152051244 ; 162011717 ; 162176641 ; 162311097 ; 162776232 ; 164233644 ; 164814859 ; 165235264 ; 166226111 ; 170465940 ; 175607568 ; 179148424 ; 184546209 ; 204380861 ; 210279852 ; 210282175
ChEBI ID
CHEBI:32126
CAS Number
112665-43-7
TTD Drug ID
D04SPK
Formula
C22H26O4
Canonical SMILES
CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C
InChI
1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
InChIKey
ZBVKEHDGYSLCCC-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
ABT-001 Metabolite M- DM004138 N. A. Other reaction - Methylhydroxylation 1 [3] , [5]
ABT-001 Metabolite M- DM004137 N. A. Oxidation - Hydrolyzationn 1 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004532 ABT-001 ABT-001 Metabolite M- Oxidation - Hydrolyzationn Unclear [5]
MR004533 ABT-001 ABT-001 Metabolite M- Other reaction - Methylhydroxylation CYP3A4 ... [3], [5]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[3]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[4]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[3]
Prostaglandin G/H synthase 1 (COX-1) DME0091 Homo sapiens
PGH1_HUMAN
1.14.99.1
[2]
UDP-glucuronosyltransferase 1A9 (UGT1A9) DME0042 Homo sapiens
UD19_HUMAN
2.4.1.17
[2]
⏷ Show the Full List of 7  DME(s)
References
1 Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
2 Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675.
3 Identification of cytochromes P450 involved in the human liver microsomal metabolism of the thromboxane A2 inhibitor seratrodast (ABT-001). Drug Metab Dispos. 1997 Jan;25(1):110-5.
4 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.
5 High-performance liquid chromatographic determination of seratrodast and its metabolites in human serum and urine

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