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

General Information of Drug (ID: DR3071)
Drug Name
Almokalant
Synonyms
Almokalant; 123955-10-2; Almokalantum; CHEMBL362103; Almokalant [INN]; 4-(3-(Ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile; Almokalantum [INN-Latin]; Almoklant; Benzonitrile, 4-(3-(ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)-; (+-)-p-(3-(Ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile; AC1MHWND; SCHEMBL247121; H 234-09; ZMHOBBKJBYLXFR-UHFFFAOYSA-N; BDBM50151869; LS-38713; HY-106855; CS-0026741; 4-[3-[ethyl[3-(propylsulfinyl)propyl]amino]-2-hydroxypropoxy]-benzonitrile
Indication Cardiac arrhythmias [ICD11: BC9Z] Discontinued in Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 352.5 Topological Polar Surface Area 92.8
Heavy Atom Count 24 Rotatable Bond Count 12
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
3033962
CAS Number
123955-10-2
TTD Drug ID
D0Z0CH
Formula
C18H28N2O3S
Canonical SMILES
CCCS(=O)CCCN(CC)CC(COC1=CC=C(C=C1)C#N)O
InChI
InChI=1S/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3
InChIKey
ZMHOBBKJBYLXFR-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
Almokalant Metabolite M13 DM015900
15066862
Oxidation - Sulfoxidation 1 [2]
Almokalant Metabolite M16 DM015899
15066848
Unclear - Unclear 1 [2]
Almokalant Metabolite M17 DM016747
153929240
Oxidation - Deethylation 1 [2]
Almokalant Metabolite M18 DM017845 N. A. Unclear - Unclear 1 [2]
Almokalant Metabolite M3 DM015898
15066841
Unclear - Unclear 1 [2]
Almokalant Metabolite M6 DM017844 N. A. Oxidation - Dealkylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009415 Almokalant Almokalant Metabolite M17 Oxidation - Deethylation Unclear [2]
MR009416 Almokalant Almokalant Metabolite M13 Oxidation - Sulfoxidation CYP1A1 ... [2]
MR009417 Almokalant Almokalant Metabolite M16 Unclear - Unclear CYP1A1 ... [2]
MR009418 Almokalant Almokalant Metabolite M6 Oxidation - Dealkylation Unclear [2]
MR009419 Almokalant Almokalant Metabolite M3 Unclear - Unclear CYP2C19 ... [2]
MR009420 Almokalant Almokalant Metabolite M18 Unclear - Unclear UGT [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
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
UDP-glucuronyltransferase (UGT) DMEN064 . Not Available Not Available [3]
⏷ Show the Full List of 7  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 800001219)
2 An assessment of human liver-derived in vitro systems to predict the in vivo metabolism and clearance of almokalant
3 Almokalant glucuronidation in human liver and kidney microsomes: evidence for the involvement of UGT1A9 and 2B7

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