ALITRETINOIN

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC D11AH04 L01XF02
UNII 1UA8E65KDZ
EPA CompTox DTXSID6040404

Structure

InChI Key SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Smiles CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
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+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28O2
Molecular Weight 300.44
AlogP 5.6
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 37.3
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Retinoid receptor agonist AGONIST DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -2.78-14.27
Other cytosolic protein
- - - - 25
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group B Nuclear hormone receptor subfamily 1 group B member 1
21-304 7-31 7-93 22.3 95
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group B Nuclear hormone receptor subfamily 1 group B member 2
3-52 7 7-100 0.5-10.9 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group B Nuclear hormone receptor subfamily 1 group B member 3
4-74 17 0.8-150 1-20 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 2 Nuclear hormone receptor subfamily 2 group B Nuclear hormone receptor subfamily 2 group B member 1
1.5-316 29-82 1.5-240 8-583 100
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 2 Nuclear hormone receptor subfamily 2 group B Nuclear hormone receptor subfamily 2 group B member 2
2.6-200 12 11-35 3.8-9 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 2 Nuclear hormone receptor subfamily 2 group B Nuclear hormone receptor subfamily 2 group B member 3
4.3-219 4 4-30 11-27 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 4 Nuclear hormone receptor subfamily 4 group A Nuclear hormone receptor subfamily 4 group A member 1
- - 810 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- - - - 10-13
Cercopithecidae
45-200 - - - -
Electrophorus electricus
- - - - 14.27
Equus caballus
- - - -
Gallus gallus
- - - - 25
Homo sapiens
2-220 29 0.8-810 1-583 15-69
Mus musculus
124-200 31-82 4-32 - 95-100
Rattus norvegicus
110-120 - - - 56

Related Entries

Cross References

Resources Reference
ChEBI 50648
ChEMBL CHEMBL705
DrugBank DB00523
DrugCentral 3862
FDA SRS 1UA8E65KDZ
Human Metabolome Database HMDB0002369
Guide to Pharmacology 2645
KEGG C15493
PDB 9CR
PubChem 449171
SureChEMBL SCHEMBL18666
ZINC ZINC000012661824
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