PYRVINIUM

Search structure
Synonyms:
Status: Approved (1982)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: P02CX01
UNII: 6B9991FLU3

Structure
InChI Key QMHSXPLYMTVAMK-UHFFFAOYSA-N
Smile Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChI
InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28N3+
Molecular Weight 382.53
AlogP 5.31
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 12.05
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 1250-1250 - - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 1 - -
Enzyme Transferase
- 2570.4 - - 88.2
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -0.85-21.61
Surface antigen
- 29.66-30000 - - 44.5
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- 190 - - -
Unclassified protein
- 29.66-30000 - - 44.5

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 8687
ChEMBL CHEMBL1201303
DrugBank DB06816
DrugCentral 2335
EPA CompTox DTXSID2043795
FDA SRS 6B9991FLU3
Human Metabolome Database HMDB0240273
KEGG C07412
PubChem 5281035
SureChEMBL SCHEMBL149062
ZINC ZINC000003831401
CONTENTS