Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 21FS93Y6OE

Structure

InChI Key NWGGKKGAFZIVBJ-UHFFFAOYSA-N
Smile O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChI
InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26F6N4O2
Molecular Weight 588.55
AlogP 7.0
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 57.7
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Prostaglandin-H2 D-isomerase inhibitor PubMed

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 135841
ChEMBL CHEMBL345524
DrugBank DB01419
DrugCentral 3677
EPA CompTox DTXSID60203833
FDA SRS 21FS93Y6OE
Human Metabolome Database HMDB0015488
PharmGKB PA164784000
PubChem 68723
SureChEMBL SCHEMBL24297
ZINC ZINC000053073961