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

General Information of Drug (ID: DR3275)
Drug Name
Etamicastat
Synonyms BIA-5453; Dopamine beta hydroxylase inhibitors (cardiovascular diseases), BIAL; Dopamine beta hydroxylase inhibitors (cardiovascular diseases), Portela
Indication Heart failure [ICD11: BD10-BD1Z] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 311.35 Topological Polar Surface Area 82.6
Heavy Atom Count 21 Rotatable Bond Count 3
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
10450387
CAS Number
760173-05-5
TTD Drug ID
D0H5HZ
Formula
C14H15F2N3OS
Canonical SMILES
C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN
InChI
InChI=1S/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)/t11-/m1/s1
InChIKey
CWWWTTYMUOYSQA-LLVKDONJSA-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
BIA 5-2311 DM017386 N. A. Multi-steps Reaction - Deamination; oxidation 1 [2]
BIA 5-960 DM016040
24998374
Unclear - Unclear 1 [2]
BIA 5-961 DM016214
59280439
Conjugation - N-acetylation 1 [2]
BIA 5-965 DM016041
24998377
Multi-steps Reaction - Alkyl oxidation; deamination 1 [2]
BIA 5-998 DM016039
24998372
Oxidation - Alkyl oxidation 1 [2]
Etamicastat metabolite M1 DM017390 N. A. Unclear - Unclear 1 [2]
Etamicastat metabolite M19 DM017391 N. A. Conjugation - Glucurono-conjugation 1 [2]
Etamicastat metabolite M3 DM017383 N. A. Multi-steps Reaction - Deaminated; oxidated 1 [2]
Etamicastat metabolite M5 DM017389 N. A. Unclear - Unclear 1 [2]
BIA 5-2320 DM017380 N. A. Multi-steps Reaction - Desulfation; N-acetylation 2 [2]
BIA 5-2320 metabolite M17 DM017384 N. A. Multi-steps Reaction - Alkyl oxidation; deamination 2 [2]
BIA 5-2351 DM017382 N. A. Conjugation - Glucurono-conjugation 2 [2]
BIA 5-2362 DM017387 N. A. Unclear - Unclear 2 [2]
Etamicastat metabolite M22 DM017388 N. A. Conjugation - Glucuronidation 2 [2]
Etamicastat metabolite M23 DM017385 N. A. Unclear - Unclear 2 [2]
Etamicastat metabolite M11 DM017381 N. A. Unclear - Unclear 3 [2]
⏷ Show the Full List of 16  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008550 Etamicastat BIA 5-961 Conjugation - N-acetylation NAT2 [2]
MR008554 Etamicastat Etamicastat metabolite M3 Multi-steps Reaction - Deaminated; oxidated Unclear [2]
MR008556 Etamicastat BIA 5-965 Multi-steps Reaction - Alkyl oxidation; deamination Unclear [2]
MR008558 Etamicastat BIA 5-2311 Multi-steps Reaction - Deamination; oxidation Unclear [2]
MR008561 Etamicastat BIA 5-998 Oxidation - Alkyl oxidation Unclear [2]
MR008562 Etamicastat Etamicastat metabolite M5 Unclear - Unclear Unclear [2]
MR008563 Etamicastat Etamicastat metabolite M1 Unclear - Unclear Unclear [2]
MR008564 Etamicastat BIA 5-960 Unclear - Unclear Unclear [2]
MR008565 Etamicastat Etamicastat metabolite M19 Conjugation - Glucurono-conjugation Unclear [2]
MR008559 BIA 5-2311 BIA 5-2362 Unclear - Unclear Unclear [2]
MR008560 BIA 5-2311 Etamicastat metabolite M22 Conjugation - Glucuronidation Unclear [2]
MR008551 BIA 5-961 BIA 5-2320 Multi-steps Reaction - Desulfation; N-acetylation Unclear [2]
MR008553 BIA 5-961 BIA 5-2351 Conjugation - Glucurono-conjugation Unclear [2]
MR008557 BIA 5-965 Etamicastat metabolite M23 Unclear - Unclear Unclear [2]
MR008555 Etamicastat metabolite M3 BIA 5-2320 metabolite M17 Multi-steps Reaction - Alkyl oxidation; deamination Unclear [2]
MR008552 BIA 5-2320 Etamicastat metabolite M11 Unclear - Unclear Unclear [2]
⏷ Show the Full List of 16 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
N-acetyltransferase 2 (NAT2) DME0051 Homo sapiens
ARY2_HUMAN
2.3.1.5
[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 800034724)
2 Human disposition, metabolism and excretion of etamicastat, a reversible, peripherally selective dopamine -hydroxylase inhibitor

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