General Information of Drug (ID: DMZEJLB)

Drug Name
CP-533536
Synonyms
Evatanepag; CP-533,536; 2-(3-((((4-(1,1-dimethylethyl)phenyl)methyl)(pyridin-3-ylsulfonyl)amino)methyl)phenoxy)acetic acid; 2-[3-[[pyridin-3-ylsulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenoxy]acetic Acid
Indication
Disease Entry ICD 11 Status REF
Osteoporosis FB83.0 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 468.6
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H28N2O5S
IUPAC Name
2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)OCC(=O)O)S(=O)(=O)C3=CN=CC=C3
InChI
InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
InChIKey
WOHRHWDYFNWPNG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9890801
CAS Number
223488-57-1
DrugBank ID
DB12022
TTD ID
D0G6EI

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 Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Osteoporosis
ICD Disease Classification FB83.0
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: 1929).
2 Pfizer. Product Development Pipeline. March 31 2009.