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

General Information of Drug (ID: DR3375)
Drug Name
Emixustat
Synonyms
EMIXUSTAT; UNII-02DZ1HBF0M; 1141777-14-1; 02DZ1HBF0M; Emixustat [USAN:INN]; (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol; Incemixustat; ACU 4229; A3V; Emixustat (USAN); SCHEMBL966515; CHEMBL2107821; DTXSID50150665; WJIGGYYSZBWCGC-MRXNPFEDSA-N; ZINC59126886; AKOS032945088; CS-6177; DB12608; HY-19720; D10348; (r)-3-amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol; 3-Amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1(R)-ol hydro -chloride
Indication Age-related macular degeneration [ICD11: 9B75] Phase 2/3 [1]
Prematurity retinopathy [ICD11: ICD11: 9B71] Phase 2 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 263.37 Topological Polar Surface Area 55.5
Heavy Atom Count 19 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
25221720
CAS Number
1141777-14-1
TTD Drug ID
D0GP1O
Formula
C16H25NO2
Canonical SMILES
C1CCC(CC1)COC2=CC=CC(=C2)[C@@H](CCN)O
InChI
InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1
InChIKey
WJIGGYYSZBWCGC-MRXNPFEDSA-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
ACU-4861 DM016055
25256412
Oxidation - Hydroxylation 1 [3] , [4]
ACU-4949 DM016053
25256210
Oxidation - Hydroxylation 1 [3] , [4]
ACU-4982 DM016054
25256310
Oxidation - Hydroxylation 1 [3] , [4]
ACU-5116 DM018475 N. A. Oxidation - Oxidative Deamination 1 [3] , [4]
Emixustat Metabolite M11 DM018483 N. A. Multi-steps Reaction - Hydroxylation; Dehydrogenation 1 [3] , [4]
Emixustat Metabolite M20 DM018482 N. A. Oxidation - Hydroxylation 1 [3] , [4]
Emixustat Metabolite M3 DM018481 N. A. Multi-steps Reaction - Hydroxylation; Glucuronidation 1 [3] , [4]
ACU-5124 DM018476 N. A. Oxidation - Hydroxylation 2 [3] , [4]
ACU-5144 DM018478 N. A. Oxidation - Hydroxylation 2 [3] , [4]
ACU-5145 DM018479 N. A. Oxidation - Hydroxylation 2 [3] , [4]
ACU-5149 DM018477 N. A. Oxidation - Hydroxylation 2 [3] , [4]
ACU-5188 DM018480 N. A. Oxidation - Dehydrogenation Hydroxylation 2 [3] , [4]
⏷ Show the Full List of 12  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010499 Emixustat ACU-5116 Oxidation - Oxidative Deamination Unclear [3], [4]
MR010505 Emixustat Emixustat Metabolite M3 Multi-steps Reaction - Hydroxylation; Glucuronidation Unclear [3], [4]
MR010506 Emixustat ACU-4861 Oxidation - Hydroxylation CYP3A4 ... [3], [4]
MR010507 Emixustat ACU-4949 Oxidation - Hydroxylation CYP3A4 ... [3], [4]
MR010508 Emixustat ACU-4982 Oxidation - Hydroxylation CYP3A4 ... [3], [4]
MR010509 Emixustat Emixustat Metabolite M20 Oxidation - Hydroxylation CYP3A4 ... [3], [4]
MR010510 Emixustat Emixustat Metabolite M11 Multi-steps Reaction - Hydroxylation; Dehydrogenation Unclear [3], [4]
MR010500 ACU-5116 ACU-5124 Oxidation - Hydroxylation CYP3A4 ... [3], [4]
MR010501 ACU-5116 ACU-5149 Oxidation - Hydroxylation CYP3A4 ... [3], [4]
MR010502 ACU-5116 ACU-5144 Oxidation - Hydroxylation CYP3A4 ... [3], [4]
MR010503 ACU-5116 ACU-5145 Oxidation - Hydroxylation CYP3A4 ... [3], [4]
MR010504 ACU-5116 ACU-5188 Oxidation - Dehydrogenation Hydroxylation Unclear [3], [4]
⏷ Show the Full List of 12 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
References
1 ClinicalTrials.gov (NCT01802866) Safety and Efficacy Assessment Treatment Trials of Emixustat Hydrochloride. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Oxidative Deamination of Emixustat by Human Vascular Adhesion Protein-1/Semicarbazide-Sensitive Amine Oxidase
4 Disposition, profiling and identification of emixustat and its metabolites in humans

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