Details of the Drug

General Information of Drug (ID: DMMETU8)

Drug Name
PF-4418948
Synonyms PF-04418948; Prostaglandin E2 EP2 subtype antagonist (endometriosis), Pfizer
Indication
Disease Entry ICD 11 Status REF
Endometriosis GA10 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 409.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H20FNO5
IUPAC Name
1-(4-fluorobenzoyl)-3-[(6-methoxynaphthalen-2-yl)oxymethyl]azetidine-3-carboxylic acid
Canonical SMILES
COC1=CC2=C(C=C1)C=C(C=C2)OCC3(CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)O
InChI
InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)
InChIKey
LWJGMYMNSNVCEM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25114442
ChEBI ID
CHEMBL3286797
CAS Number
1078166-57-0
UNII
I7Z38E70VF
DrugBank ID
DB12024
TTD ID
D0S5EF
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E2 receptor EP2 (PTGER2) TT1ZAVI PE2R2_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 16 Disease of the genitourinary system
Disease Class ICD-11: GA10 Endometriosis
The Studied Tissue Endometrium tissue
The Studied Disease Endometriosis [ICD-11:GA10]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin E2 receptor EP2 (PTGER2) DTT PTGER2 2.77E-06 1.15 1.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5817).
2 Evaluation of WO 2012/177618 A1 and US-2014/0179750 A1: novel small molecule antagonists of prostaglandin-E2 receptor EP2.Expert Opin Ther Pat. 2015 Jul;25(7):837-44.