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

General Information of Drug (ID: DR2997)
Drug Name
TAK-802
Synonyms .
Indication Urinary dysfunction [ICD11: GC2Z] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 420.5 Topological Polar Surface Area 40.6
Heavy Atom Count 31 Rotatable Bond Count 6
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
9888392
TTD Drug ID
D03GAX
Formula
C26H29FN2O2
Canonical SMILES
C1CN(CCC1CCC(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)CC5=CC(=CC=C5)F
InChI
InChI=1S/C26H29FN2O2/c27-23-3-1-2-19(14-23)17-28-11-8-18(9-12-28)4-6-24(30)22-15-20-5-7-25(31)29-13-10-21(16-22)26(20)29/h1-3,14-16,18H,4-13,17H2
InChIKey
RAYMNBAAUXRZHA-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
TAK-802 Metabolite M-I DM015579
9966544
Unclear - Unclear 1 [2]
TAK-802 Metabolite M-III DM017813 N. A. Unclear - Unclear 1 [2]
TAK-802 Metabolite M-IV DM017811 N. A. Reduction - Reduction 1 [2]
TAK-802 Metabolite M-II DM017812 N. A. Unclear - Unclear 2 [4]
TAK-802 Metabolite M-II DM017812 N. A. Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009356 TAK-802 TAK-802 Metabolite M-IV Reduction - Reduction HSD11B1 [2]
MR009358 TAK-802 TAK-802 Metabolite M-I Unclear - Unclear CYP3A4 [2]
MR009360 TAK-802 TAK-802 Metabolite M-III Unclear - Unclear CYP3A4 ... [2]
MR009359 TAK-802 Metabolite M-I TAK-802 Metabolite M-II Unclear - Unclear Unclear [4]
MR009357 TAK-802 Metabolite M-IV TAK-802 Metabolite M-II Unclear - Unclear CYP2E1 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) DME0199 Homo sapiens
DHI1_HUMAN
1.1.1.146
[2]
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A7 (CYP3A7) DME0015 Homo sapiens
CP3A7_HUMAN
1.14.14.1
[3]
⏷ Show the Full List of 6  DME(s)
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 800020145)
2 Main metabolic pathways of TAK-802, a novel drug candidate for voiding dysfunction, in humans: the involvement of carbonyl reduction by 11-hydroxysteroid dehydrogenase 1
3 Identification of Selective CYP3A7 and CYP3A4 Substrates and Inhibitors Using a High-Throughput Screening Platform. Front Pharmacol. 2022 Jul 1;13:899536. doi: 10.3389/fphar.2022.899536.
4 Disposition of the new potent acetylcholinesterase inhibitor 8-[3-[1-[(3-fluorophenyl)methyl]-4-piperidiny]-1-oxopropyl]-1, 2, 5, 6-tetrahydro-4H-pyrrolo [3, 2, 1-ij] quinolin-4-one (TAK-802) in rats, dogs and monkeys

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.