General Information of Drug (ID: DMME8LH)

Drug Name
Alitretinoin
Indication
Disease Entry ICD 11 Status REF
Kaposi sarcoma 2B57 Approved [1], [2]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 300.4
Topological Polar Surface Area (xlogp) 6.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.3328 micromolar/kg/day [3]
Chemical Identifiers
Formula
C20H28O2
IUPAC Name
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Canonical SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C
InChI
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
InChIKey
SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Cross-matching ID
PubChem CID
449171
ChEBI ID
CHEBI:50648
CAS Number
5300-03-8
DrugBank ID
DB00523
TTD ID
D0G3PI
VARIDT ID
DR00315
INTEDE ID
DR2501

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Retinoic acid receptor beta (RARB) TTISP28 RARB_HUMAN Agonist [4]
Retinoic acid receptor gamma (RARG) TT1Q3IE RARG_HUMAN Modulator [4], [5], [6]
Retinoic acid receptor RXR-alpha (RXRA) TT6PEUO RXRA_HUMAN Agonist [4]
Retinoic acid receptor RXR-beta (RXRB) TTKLV96 RXRB_HUMAN Agonist [4]
Retinoic acid receptor RXR-gamma (RXRG) TTH029C RXRG_HUMAN Agonist [4]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME
DE4LYSA CP3A4_HUMAN Substrate [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Kaposi sarcoma
ICD Disease Classification 2B57
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Retinoic acid receptor beta (RARB) DTT RARB 9.92E-02 -0.05 -0.21
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 1.04E-02 6.29E-02 3.54E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from Alitretinoin (Comorbidity)
DDI Drug Name DDI Drug ID Severity Mechanism Comorbidity REF
Porfimer Sodium DM7ZWNY Moderate Increased risk of photosensitivity reactions by the combination of Alitretinoin and Porfimer Sodium. Lung cancer [2C25] [41]
Methoxsalen DME8FZ9 Moderate Increased risk of photosensitivity reactions by the combination of Alitretinoin and Methoxsalen. Mycosis fungoides [2B01] [42]

References

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