Details of the Drug

General Information of Drug (ID: DMGDOS2)

Drug Name
(Z)-endoxifen
Synonyms
Endoxifen; Z-Endoxifen; 4-Hydroxy-N-desmethyltamoxifen; (E/Z)-Endoxifen; Endoxifen Z-Isomer; UNII-46AF8680RC; N-Desmethyl-4-hydroxytamoxifen; 110025-28-0; 4-Hydroxy-N-desmethyl-tamoxifen; CHEBI:80555; 46AF8680RC; 4OHNDtam; W-200834; N-Desmethyl-4-hydroxy Tamoxifen (approx. 1:1 E/Z Mixture); (Z)-4-Hydroxy-N-desmethyl Tamoxifen (contains up to 10% E isomer); 4-hydroxy-N-desmethyltamoxifen, (Z)-isomer; (Z)-Endoxifen; Endoxifen(E/Z=1:1); 4-hydroxy-N-desmethyl tamoxifen; SCHEMBL10107920; CHEMBL1093458; GTPL10203; EX-A645
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 373.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 8
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 3
Chemical Identifiers
Formula
C25H27NO2
IUPAC Name
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
Canonical SMILES
CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3
InChI
InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-
InChIKey
MHJBZVSGOZTKRH-IZHYLOQSSA-N
Cross-matching ID
PubChem CID
10090750
ChEBI ID
CHEMBL1093458
CAS Number
112093-28-4
VARIDT ID
DR01627
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 P-glycoprotein (ABCB1) transports the primary active tamoxifen metabolites endoxifen and 4-hydroxytamoxifen and restricts their brain penetration. J Pharmacol Exp Ther. 2011 Jun;337(3):710-7.