Details of the Drug

General Information of Drug (ID: DMKHEQL)

Drug Name

Mofarotene

Synonyms

Ro-40-8757

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

433.6

Logarithm of the Partition Coefficient (xlogp)

7.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C29H39NO2
IUPAC Name: 4-[2-[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenoxy]ethyl]morpholine
Canonical SMILES: C/C(=C\\C1=CC=C(C=C1)OCCN2CCOCC2)/C3=CC4=C(C=C3)C(CCC4(C)C)(C)C
InChI: 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

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mitochondrial gene transcription (MGT)	TT8WZ3Q	NOUNIPROTAC	Modulator	[2]

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Drug-Metabolizing Enzyme (DME)

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 800002020)
2	Down-regulation of mitochondrial gene expression by the anti-tumor arotinoid mofarotene (Ro 40-8757). Int J Cancer. 1994 Sep 15;58(6):891-7.
3	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.