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

General Information of Drug (ID: DR1944)
Drug Name
ICI-79,280
Synonyms
Hydroxytamoxifen; Trans-4-hydroxytamoxifen; Tamogel; Z-4-hydroxytamoxifen; trans-4-Hydroxytamoxifen; (E/Z)-4-Hydroxy Tamoxifen; (E/Z)-4-Hydroxytamoxifen; TAMOXIFEN, 4-HYDROXY-, (Z)-; (Z)-4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol; (Z)-4-Hydroxytamoxifen; 4-Hydroxytamoxifen; 4-Monohydroxytamoxifen; 4-OH-TAM; 65213-48-1; 95K54647BZ; BRN 4910749; C26H29NO2; CHEBI:44616; CHEMBL489; ICI 79,280; Ici 79280; MLS000069742; SMR000058939; UNII-95K54647BZ
Indication Ductal carcinoma [ICD11: 2E65] Phase 2 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 387.5 Topological Polar Surface Area 32.7
Heavy Atom Count 29 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
449459
PubChem SID
7494 ; 835333 ; 7889566 ; 10300358 ; 11532960 ; 14719814 ; 14719815 ; 14805025 ; 24895736 ; 24895814 ; 24899989 ; 26757818 ; 26759601 ; 36891034 ; 46393897 ; 47208207 ; 48243335 ; 49688682 ; 49846252 ; 50005439 ; 50065066 ; 53788270 ; 53789854 ; 56422185 ; 57404921 ; 57570889 ; 57654657 ; 77095723 ; 85788533 ; 87219226 ; 91613892 ; 93165645 ; 93167122 ; 103169566 ; 104640983 ; 124799764 ; 124893066 ; 126639485 ; 126671492 ; 126685161 ; 134341205 ; 135021191 ; 135065359 ; 135610264 ; 137156415 ; 142089319 ; 144208141 ; 162226886 ; 163414603 ; 163687254
ChEBI ID
CHEBI:44616
CAS Number
68047-06-3
TTD Drug ID
D09NST
Formula
C26H29NO2
Canonical SMILES
CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
InChI
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-
InChIKey
TXUZVZSFRXZGTL-QPLCGJKRSA-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
ICI-79,280 M1 PDM007459 N. A. Conjugation - Aromatic OH-glucuronidation 1 Human
ICI-79,280 M2 PDM007460 N. A. Conjugation - N-Glucuronidation of tertiary aliphatic amine 1 Human
ICI-79,280 M3 PDM007461
3032583
Reduction - 4'-Dehydroxylation of substituted benzene 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[1]
UDP-glucuronosyltransferase 1A8 (UGT1A8) DME0064 Homo sapiens
UD18_HUMAN
2.4.1.17
[1]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Km = 0.004 microM
UD11_HUMAN
[1]
UDP-glucuronosyltransferase 1A8 (UGT1A8) DME0064 Km = 0.004 microM
UD18_HUMAN
[1]
References
1 Glucuronidation of active tamoxifen metabolites by the human UDP glucuronosyltransferases. Drug Metab Dispos. 2007 Nov;35(11):2006-14.

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