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

General Information of Drug (ID: DR1776)
Drug Name
RO-408757
Synonyms
Mofarotene; Mofarotene [INN]; RETINOID PROJECT 5 (AROTINOID); Ro-40-8757; Ro-408757; arotinoid Ro 40-8757; 125533-88-2; 33944-EP2295055A2; 33944-EP2295416A2; 33944-EP2298748A2; 33944-EP2298764A1; 33944-EP2298765A1; 33944-EP2305642A2; 33944-EP2311453A1; 4-(2-(p-((E)-2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)propenyl)phenoxy)ethyl)morpholine; 8K3CVY8F8V; AC1NV449; AC1Q587Z; C29H39NO2; CHEMBL146506; DTXSID7032006; NSC-658402; NSC658402; SCHEMBL62905; AROTINOID (SEE RETINOID PROJECT 3); LS-2095; UNII-8K3CVY8F8V
Indication Breast cancer [ICD11: 2C60] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 433.6 Topological Polar Surface Area 21.7
Heavy Atom Count 32 Rotatable Bond Count 6
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
5467732
CAS Number
125533-88-2
TTD Drug ID
D0S2YX
Formula
C29H39NO2
Canonical SMILES
CC(=CC1=CC=C(C=C1)OCCN2CCOCC2)C3=CC4=C(C=C3)C(CCC4(C)C)(C)C
InChI
1S/C29H39NO2/c1-22(24-8-11-26-27(21-24)29(4,5)13-12-28(26,2)3)20-23-6-9-25(10-7-23)32-19-16-30-14-17-31-18-15-30/h6-11,20-21H,12-19H2,1-5H3/b22-20+
InChIKey
OUQPTBCOEKUHBH-LSDHQDQOSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Unclear DM009999 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007663 RO-408757 Unclear Unclear CYP3A4 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
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 800002020)
2 Metabolism of mofarotene in hepatocytes and liver microsomes from different species. Comparison with in vivo data and evaluation of the cytochrome P450 isoenzymes involved in human biotransformation. Drug Metab Dispos. 1995 Oct;23(10):1051-7.

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