METHOXSALEN

Search structure
Trade Names:
Synonyms:
Status: Approved (1954)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: D05AD02
UNII: U4VJ29L7BQ

Structure
InChI Key QXKHYNVANLEOEG-UHFFFAOYSA-N
Smile COc1c2occc2cc2ccc(=O)oc12
InChI
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8O4
Molecular Weight 216.19
AlogP 2.55
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 52.58
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 16.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR DNA inhibitor DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- - - - 84
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2A Cytochrome P450 2A6
- - 11000 250-1900 -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2A
- - 11000 250-1900 -
Enzyme Hydrolase
- 760-54000 - - 4
Enzyme Oxidoreductase
14800 85110 - - -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 38-103

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Graft vs Host Disease 3 D006086 ClinicalTrials
Lymphoma 3 D008223 ClinicalTrials
Mycosis Fungoides 3 D009182 ClinicalTrials
Graft vs Host Disease 3 D006086 ClinicalTrials
Epidermolysis Bullosa Acquisita 2 D016107 ClinicalTrials
Sezary Syndrome 2 D012751 ClinicalTrials
Arthritis, Rheumatoid 2 D001172 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Crohn Disease 2 D003424 ClinicalTrials
Hematologic Neoplasms 1 D019337 ClinicalTrials

Related Entries

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Injury, poisoning and procedural complications
20.84
General disorders and administration site conditions
15.86
Vascular disorders
13.77
Skin and subcutaneous tissue disorders
7.79
Investigations
6.06
Infections and infestations
5.05
Gastrointestinal disorders
4.47
Respiratory, thoracic and mediastinal disorders
4.11
Blood and lymphatic system disorders
3.68
Cardiac disorders
3.03
Immune system disorders
2.88
Nervous system disorders
2.52

Cross References

Resources Reference
CAS NUMBER 298-81-7
ChEBI 18358
ChEMBL CHEMBL416
DrugBank DB00553
DrugCentral 30
EPA CompTox DTXSID8020830
FDA SRS U4VJ29L7BQ
Human Metabolome Database HMDB0014693
KEGG C01864
PDB 8MO
PharmGKB PA450433
PubChem 4114
SureChEMBL SCHEMBL19168
ZINC ZINC000002548959
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