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

General Information of Drug (ID: DR1562)
Drug Name
YMB-1002
Synonyms
DPPE hydrochloride; Depmpe; Tesmilifene; YMB1002; (2-(4-benzylphenoxy)ethyl)diethylamine; 2-((alpha-Phenyl-p-tolyl)oxy)triethylamine; 2-(4-benzylphenoxy)-N,N-diethyl-ethanamine; 2-(4-benzylphenoxy)-N,N-diethylethanamine; 98774-23-3; CHEMBL26424; DSSTox_CID_25661; DSSTox_RID_81038; Ethanamine, N,N-diethyl-2-(4-(phenylmethyl)phenoxy)-; I43T3ID6G2; N,N-Diethyl-2-((4-phenylmethyl)phenoxy)ethanamine; N,N-Diethyl-2-(4-benzylphenoxy)ethanamine; NCGC00024762-02; UNII-I43T3ID6G2; n,n-diethyl-2-[4-(phenylmethyl)phenoxy]ethanamine
Indication Breast cancer [ICD11: 2C60] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 283.4 Topological Polar Surface Area 12.5
Heavy Atom Count 21 Rotatable Bond Count 8
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
108092
ChEBI ID
CHEBI:93414
CAS Number
98774-23-3
TTD Drug ID
D0X9PW
Formula
C19H25NO
Canonical SMILES
CCN(CC)CCOC1=CC=C(C=C1)CC2=CC=CC=C2
InChI
1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3
InChIKey
NFIXBCVWIPOYCD-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
YMB-1002 M1 PDM007698 N. A. Conjugation - N-Glucuronidation of tertiary aliphatic amine 1 Human
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
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[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 800005041)
2 N,N-diethyl-2-[4-(phenylmethyl)phenoxy] ethanamine (DPPE) a chemopotentiating and cytoprotective agent in clinical trials: interaction with histamine at cytochrome P450 3A4 and other isozymes that metabolize antineoplastic drugs. Cancer Chemother Pharmacol. 2000;45(4):298-304.
3 Effects of tesmilifene, a substrate of CYP3A and an inhibitor of P-glycoprotein, on the pharmacokinetics of intravenous and oral docetaxel in rats. J Pharm Pharmacol. 2010 Aug;62(8):1084-8.

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