Details of the Drug

General Information of Drug (ID: DMRFTB5)

Drug Name
Cis-4-hydroxytamoxifen
Synonyms
Afimoxifene, E-isomer; E-4-Hydroxytamoxifen; AKE3PH0IML; SCHEMBL2132301; SCHEMBL640496; ZINC1530090; cis-4-Hydroxytamoxifen; cis/trans-4-Hydroxytamoxifen; (E)-4-Hydroxytamoxifen; (Z)-4-(1-(4-(2-(Dimethylamino)ethoxy)-phenyl)-2-phenylbut-1-en-1-yl)phenol; 174592-47-3; 4-((1E)-1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol; AC1NS1S8; ACM174592473; AKOS015894466; API0000886; BCP9000165; BCP9000243; CHEBI:92076; CHEMBL279301; CP-0071; DTXSID10169854; HY-16950B; UNII-AKE3PH0IML
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 387.5
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H29NO2
IUPAC Name
4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
Canonical SMILES
CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
InChI
TXUZVZSFRXZGTL-OCEACIFDSA-N
InChIKey
1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25+
Cross-matching ID
PubChem CID
5352135
ChEBI ID
CHEBI:92076
CAS Number
174592-47-3
INTEDE ID
DR1940

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
UDP-glucuronosyltransferase 1A1 (UGT1A1) DEYGVN4 UD11_HUMAN Substrate [1]
UDP-glucuronosyltransferase 1A8 (UGT1A8) DE2GB8N UD18_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Glucuronidation of active tamoxifen metabolites by the human UDP glucuronosyltransferases. Drug Metab Dispos. 2007 Nov;35(11):2006-14.