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

General Information of Drug (ID: DR2911)
Drug Name
E2101
Synonyms
UNII-7X2U66KMP7; 7X2U66KMP7; E2101; SCHEMBL4081913; L001631; 1H-Indole-6-acetamide, 1-(1-(2-(2-fluorophenyl)ethyl)-4-piperidinyl)-N-methyl-; 1-(1-(2-(2-Fluorophenyl)ethyl)-4-piperidinyl)-N-methyl-1H-indole-6-acetamide
Indication Dyskinesia [ICD11: 8A02] Discontinued in Phase 1 [1]
Spasm [ICD11: ICD11: MB47] Discontinued in Phase 1 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 393.5 Topological Polar Surface Area 37.3
Heavy Atom Count 29 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
9908587
CAS Number
265667-22-9
TTD Drug ID
D05DSK
Formula
C24H28FN3O
Canonical SMILES
CNC(=O)CC1=CC2=C(C=C1)C=CN2C3CCN(CC3)CCC4=CC=CC=C4F
InChI
InChI=1S/C24H28FN3O/c1-26-24(29)17-18-6-7-20-9-15-28(23(20)16-18)21-10-13-27(14-11-21)12-8-19-4-2-3-5-22(19)25/h2-7,9,15-16,21H,8,10-14,17H2,1H3,(H,26,29)
InChIKey
CQEOXWCXSBFJMB-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
E2101 M1 DM016762
154699752
Unclear - Unclear 1 [3]
E2101 M2 DM019563 N. A. Unclear - Unclear 1 [3]
E2101 M4 DM016228
59987119
Unclear - Unclear 1 [3]
E2101 M3 DM019564 N. A. Unclear - Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012208 E2101 E2101 M2 Unclear - Unclear CYP2D6 ... [3]
MR012210 E2101 E2101 M4 Unclear - Unclear CYP3A4 ... [3]
MR012211 E2101 E2101 M1 Unclear - Unclear CYP3A4 ... [3]
MR012209 E2101 M2 E2101 M3 Unclear - Unclear CYP2D6 ... [3]
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]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[3]
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 800013610)
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800013610)
3 In vitro interactions between a potential muscle relaxant E2101 and human cytochromes P450

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