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

General Information of Drug (ID: DR1584)
Drug Name
Thiothixene
Synonyms
Thiothixene (Z); Thiothixene hydrochloride; Thiothixine; Tiotixene; Tiotixeno; Tiotixeno [INN-Spanish]; Tiotixenum; Tiotixenum [INN-Latin]; Navane; Navaron; Orbinamon; cis-Thiothixene; thiothixene; (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide; (E)-Thiothixene; (Z)-Thiothixene; 3313-26-6; 5591-45-7; 7318FJ13YJ; CP-12,252-1 base; MLS000028463; NSC-108165; Navan; SMR000058396; GFBKORZTTCHDGY-UWVJOHFNSA-N; UNII-7318FJ13YJ
Indication Schizophrenia [ICD11: 6A20] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 443.6 Topological Polar Surface Area 77.5
Heavy Atom Count 30 Rotatable Bond Count 5
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
941651
PubChem SID
616474 ; 7847440 ; 7980778 ; 9208389 ; 10527275 ; 11532885 ; 12013417 ; 14759539 ; 44891823 ; 46505564 ; 47217055 ; 47736752 ; 47811025 ; 48035404 ; 48110727 ; 48334780 ; 50054592 ; 50054593 ; 50111253 ; 57408892 ; 76674035 ; 81049375 ; 93167171 ; 103358973 ; 110097312 ; 124750269 ; 124799400 ; 126673294 ; 134221874 ; 134337630 ; 135022512 ; 135651260 ; 137005727 ; 140637626 ; 151990180 ; 160964859 ; 175268220 ; 179148852 ; 184580899 ; 184590634 ; 223667992 ; 223704321 ; 226420796 ; 241073624 ; 241180615 ; 249983475 ; 252347478 ; 252401248 ; 252451220 ; 252655323
ChEBI ID
CHEBI:9571
CAS Number
5591-45-7
TTD Drug ID
D0E0LQ
Formula
C23H29N3O2S2
Canonical SMILES
CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
InChI
1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
InChIKey
GFBKORZTTCHDGY-UWVJOHFNSA-N
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Unclear metabolic mechanism (DME-unclear) DME1393 Blautia hansenii Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1402 Clostridium botulinum Not Available Not Available [3]
References
1 Thiothixene was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 In vitro analysis of factors influencing CYP1A2 expression as potential determinants of interindividual variation. Pharmacol Res Perspect. 2017 Mar 2;5(2):e00299.
3 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.

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