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

General Information of Drug (ID: DR1560)
Drug Name
TD-758
Synonyms
Terodiline; Terodilina; Terodilina [INN-Spanish]; Terodiline [INN:BAN:JAN]; Terodilinum; Terodilinum [INN-Latin]; AC1L2MFM; AC1Q1HYV; Benzenepropanamine, N-(1,1-dimethylethyl)-.alpha.-methyl-.gamma.-phenyl-; Benzenepropanamine, N-(1,1-dimethylethyl)-alpha-methyl-gamma-phenyl-; Bicor; CHEBI:135168; CHEMBL363295; DTXSID60860001; N-tert-Butyl-1-methyl-3,3-diphenylpropylamine; N-tert-butyl-3,3-diphenyl-1-methylpropylamine; NCGC00183030-01; Propylamine, N-tert-butyl-1-methyl-3,3-diphenyl-; SCHEMBL78908
Indication Cerebral vasospasm [ICD11: BA85] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 281.4 Topological Polar Surface Area 12
Heavy Atom Count 21 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
23480
ChEBI ID
CHEBI:135168
CAS Number
15793-40-5
TTD Drug ID
D0Y3ZP
Formula
C20H27N
Canonical SMILES
CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C
InChI
1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3
InChIKey
UISARWKNNNHPGI-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
TD-758 Metabolite II DM006016
14000482
Oxidation - Oxidationn; N-dealkylation 1 [3]
TD-758 Metabolite XII DM006017 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006477 TD-758 TD-758 Metabolite II Oxidation - Oxidationn; N-dealkylation CYP3A4 [3]
MR006478 TD-758 TD-758 Metabolite XII Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT00002359) A Multicenter, Double-Blind, Phase III, Adjuvant-Controlled Study of the Effect of 10 Units of HIV-1 Immunogen (Remune) Compared to Incomplete Freund's Adjuvant (IFA) Alone Every 12 Weeks on AIDS-Free Survival in Subjects With HIV Infection and CD4 T-Lymphocytes Between 300 and 549 Cells/microL Rega.
2 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.
3 Biotransformation of terodiline. III. Opposed stereoselectivity in the benzylic and aromatic hydroxylations in rat liver microsomes

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