Details of the Drug

General Information of Drug (ID: DMCOUHT)

Drug Name
PF-2413873
Synonyms PF-02413873
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) 359.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H21N3O3S
IUPAC Name
4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
Canonical SMILES
CC1=CC(=CC(=C1C#N)C)OC2=C(N(N=C2C3CC3)CS(=O)(=O)C)C
InChI
InChI=1S/C18H21N3O3S/c1-11-7-15(8-12(2)16(11)9-19)24-18-13(3)21(10-25(4,22)23)20-17(18)14-5-6-14/h7-8,14H,5-6,10H2,1-4H3
InChIKey
QSFGZNVRVZHUGV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16662425
CAS Number
936345-35-6
TTD ID
D0K2HA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Progesterone receptor (PGR) TTUV8G9 PRGR_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Endometriosis
ICD Disease Classification GA10
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Progesterone receptor (PGR) DTT PGR 3.26E-38 -3.79 -2.5
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00800618) A Study To Investigate How The Body Handles Multiple Doses Of PF-0243873 And To Investigate The Effect Of PF-02413873 On Sex Hormone Levels In Healthy Young Women. U.S. National Institutes of Health.
2 Unusual base-catalyzed exchange in the synthesis of deuterated PF-2413873. Journal of Labelled Compounds. 08/2009; 52(10):435 - 442.