Details of the Drug

General Information of Drug (ID: DMIZYV1)

Drug Name
QAV-680
Indication
Disease Entry ICD 11 Status REF
Allergic rhinitis CA08.0 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 358.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H18N2O4S
IUPAC Name
2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
Canonical SMILES
CC1=C(C2=C(N1CC3=CC=C(C=C3)S(=O)(=O)C)N=CC=C2)CC(=O)O
InChI
InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKey
YOPFAMROKXHVCQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11508736
CAS Number
872365-16-7
DrugBank ID
DB11658
TTD ID
D0K1EG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin D2 receptor 2 (PTGDR2) TTQDMX5 PD2R2_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 Allergic rhinitis
ICD Disease Classification CA08.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin D2 receptor 2 (PTGDR2) DTT PTGDR2 6.11E-02 -0.15 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01103037) Efficacy, Safety and Pharmacokinetics of QAV680 Versus Placebo in Patients With Asthma. U.S. National Institutes of Health.
2 Discovery and characterization of NVP-QAV680, a potent and selective CRTh2 receptor antagonist suitable for clinical testing in allergic diseases. Bioorg Med Chem. 2013 Nov 1;21(21):6582-91.