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

General Information of Drug (ID: DR2956)
Drug Name
S-16020-2
Synonyms N-[2-(Dimethylamino)ethyl]-9-hydroxy-5,6-dimethyl-6H-pyrido[4,3-b]carbazole-1-carboxamide dihydrochloride
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 449.4 Topological Polar Surface Area 70.4
Heavy Atom Count 30 Rotatable Bond Count 4
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
177329
CAS Number
178169-99-8
TTD Drug ID
D07YCR
Formula
C22H26Cl2N4O2
Canonical SMILES
CC1=C2C=CN=C(C2=CC3=C1N(C4=C3C=C(C=C4)O)C)C(=O)NCCN(C)C.Cl.Cl
InChI
InChI=1S/C22H24N4O2.2ClH/c1-13-15-7-8-23-20(22(28)24-9-10-25(2)3)17(15)12-18-16-11-14(27)5-6-19(16)26(4)21(13)18;;/h5-8,11-12,27H,9-10H2,1-4H3,(H,24,28);2*1H
InChIKey
DSJBVXJNKBKZSB-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
S 16018 DM015606
10044194
Oxidation - N-demethylation 1 [2]
S 16020 glucuronide DM017207 N. A. Unclear - Unclear 1 [2]
S 18717 DM016772
154731580
Oxidation - N-demethylation 1 [2]
S 19505 DM016771
154731570
Unclear - Unclear 1 [2]
S 31919 DM016769
154731561
Conjugation - Sulfation 1 [2]
Y 874 amide DM016313
71402668
Oxidation - N-oxidation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008262 S-16020-2 S 18717 Oxidation - N-demethylation Unclear [2]
MR008263 S-16020-2 S 16020 glucuronide Unclear - Unclear Unclear [2]
MR008264 S-16020-2 S 16018 Oxidation - N-demethylation Unclear [2]
MR008265 S-16020-2 S 31919 Conjugation - Sulfation Unclear [2]
MR008266 S-16020-2 Y 874 amide Oxidation - N-oxidation Unclear [2]
MR008267 S-16020-2 S 19505 Unclear - Unclear Unclear [2]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Dimethylaniline oxidase 3 (FMO3) DME0039 Homo sapiens
FMO3_HUMAN
1.14.13.8
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004159)
2 The olivacine derivative s 16020 (9-hydroxy-5,6-dimethyl-N-[2-(dimethylamino)ethyl)-6H-pyrido(4,3-B)-carbazole-1-carboxamide) induces CYP1A and its own metabolism in human hepatocytes in primary culture. Drug Metab Dispos. 2004 Jan;32(1):80-8.

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