Details of the Drug

General Information of Drug (ID: DMPB36I)

Drug Name
Tesmilifene
Synonyms DPPE; DPPE hydrocloride; Tesmilifene hydrochloride; BMS 217380-01; BMS-217380; BMY-33419; DPPE, BMS; YMB-1002; Anticancer, BMS/Manitoba Univ/MTCR
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Discontinued in Phase 2 [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 283.4
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Metabolism
The drug is metabolized via the hepatic []
Chemical Identifiers
Formula
C19H25NO
IUPAC Name
2-(4-benzylphenoxy)-N,N-diethylethanamine
Canonical SMILES
CCN(CC)CCOC1=CC=C(C=C1)CC2=CC=CC=C2
InChI
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
Cross-matching ID
PubChem CID
108092
ChEBI ID
CHEBI:93414
CAS Number
98774-23-3
UNII
I43T3ID6G2
DrugBank ID
DB04905
TTD ID
D0X9PW
INTEDE ID
DR1562

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine receptor (HR) TT7CXIM NOUNIPROTAC Modulator [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [3]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Integrin alpha-4 (ITGA4) OTSCAL0V ITA4_HUMAN Gene/Protein Processing [5]
Integrin alpha-X (ITGAX) OTOGIMHE ITAX_HUMAN Gene/Protein Processing [6]
Monocyte differentiation antigen CD14 (CD14) OT83GJ47 CD14_HUMAN Gene/Protein Processing [5]
Myeloid cell surface antigen CD33 (CD33) OTJD4ROQ CD33_HUMAN Gene/Protein Processing [6]
Prolow-density lipoprotein receptor-related protein 1 (LRP1) OTHTEH4G LRP1_HUMAN Gene/Protein Processing [5]
Receptor-type tyrosine-protein phosphatase C (PTPRC) OT6KOR77 PTPRC_HUMAN Gene/Protein Processing [6]
T-lymphocyte activation antigen CD86 (CD86) OTJCSBPC CD86_HUMAN Gene/Protein Processing [6]
Tumor necrosis factor receptor superfamily member 5 (CD40) OT5YU2XB TNR5_HUMAN Gene/Protein Processing [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 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.
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.
4 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.
5 Increased histidine decarboxylase expression during in vitro monocyte maturation; a possible role of endogenously synthesised histamine in monocyte/macrophage differentiation. Inflamm Res. 2001 Aug;50(8):428-34. doi: 10.1007/PL00000266.
6 Inhibition of effects of endogenously synthesized histamine disturbs in vitro human dendritic cell differentiation. Immunol Lett. 2001 Apr 2;76(3):175-82. doi: 10.1016/s0165-2478(01)00184-5.