PODOFILOX

Search structure
Trade Names:
Synonyms:
Status: Approved (1990)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: L36H50F353

Structure
InChI Key YJGVMLPVUAXIQN-XVVDYKMHSA-N
Smile COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChI
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22O8
Molecular Weight 414.41
AlogP 2.41
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 92.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 5000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 4000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 600 - - -
Enzyme Hydrolase
- - - -
Enzyme Isomerase
- - - - 26.86
Enzyme Transferase
- - - - 5.475-33.23
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -14.18-38.26
Structural protein
- 350-3710 21500-76500 2180 76-88
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 0 Nuclear hormone receptor subfamily 0 group B Nuclear hormone receptor subfamily 0 group B member 1
- 2145 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 1
- 14 - - -
Transcription factor
- 14 1050-24100 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 63.87

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Condylomata Acuminata 4 D003218 ClinicalTrials

Related Entries

MCS

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Injury, poisoning and procedural complications
31.61
General disorders and administration site conditions
28.39
Skin and subcutaneous tissue disorders
14.19
Eye disorders
9.03
Nervous system disorders
5.16
Infections and infestations
2.58

Cross References

Resources Reference
CAS NUMBER 518-28-5
ChEBI 50305
ChEMBL CHEMBL61
DrugBank DB01179
DrugCentral 3481
EPA CompTox DTXSID3045645
FDA SRS L36H50F353
Human Metabolome Database HMDB15310
KEGG C10874
PDB POD
PharmGKB PA450993
PubChem 10607
SureChEMBL SCHEMBL42243
ZINC ZINC000003861806
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