5H3'FPE   

GtoPdb Ligand ID: 8748

Compound class: Synthetic organic
Comment: 5H3'FPE is a potent inhibitor of cytochrome P450 enzymes 1B1 (CYP1B1), 1A1 (CYP1A1) and 1A2 (CYP1A2) (in order of decreasing potency) [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 59.67
Molecular weight 292.07
XLogP 4.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C#CCOc1cccc(c1)c1cc(=O)c2c(o1)cccc2O
Isomeric SMILES C#CCOc1cccc(c1)c1cc(=O)c2c(o1)cccc2O
InChI InChI=1S/C18H12O4/c1-2-9-21-13-6-3-5-12(10-13)17-11-15(20)18-14(19)7-4-8-16(18)22-17/h1,3-8,10-11,19H,9H2
InChI Key OCMGAXUTMOJVBQ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-hydroxy-2-(3-prop-2-ynoxyphenyl)chromen-4-one
Database Links
BindingDB Ligand 50432670
ChEMBL Ligand CHEMBL2347914
GtoPdb PubChem SID 252827406
PubChem CID 71662429
Search Google for chemical match using the InChIKey OCMGAXUTMOJVBQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OCMGAXUTMOJVBQ
Search UniChem for chemical match using the InChIKey OCMGAXUTMOJVBQ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OCMGAXUTMOJVBQ