Details of the Drug

General Information of Drug (ID: DMTS6HB)

Drug Name
ON-579
Synonyms
141286-14-8; ON-579; ON 579; 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid; Acetic acid,2-[4-[[2-[[(4-chlorophenyl)sulfonyl]amino]ethyl]thio]-2,6-difluorophenoxy]-; ACMC-20cvej; AC1Q6UCK; AC1L4U4O; {4-[(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)sulfanyl]-2,6-difluorophenoxy}acetic acid; CHEMBL312763; SCHEMBL2925987; CTK4C2555; DTXSID70161657; AKOS030574939; 4-(2-(4-Chlorophenylsulfonylamino)-ethylthio)-2,6-difluorophenoxyacetic acid; KB-227077
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 437.9
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C16H14ClF2NO5S2
IUPAC Name
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid
Canonical SMILES
C1=CC(=CC=C1S(=O)(=O)NCCSC2=CC(=C(C(=C2)F)OCC(=O)O)F)Cl
InChI
InChI=1S/C16H14ClF2NO5S2/c17-10-1-3-12(4-2-10)27(23,24)20-5-6-26-11-7-13(18)16(14(19)8-11)25-9-15(21)22/h1-4,7-8,20H,5-6,9H2,(H,21,22)
InChIKey
FEYKNJZBWNIWJD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
192308
CAS Number
141286-14-8
TTD ID
D0J5QW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thromboxane A2 receptor (TBXA2R) TT2O84V TA2R_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 12 Disease of the respiratory system
Disease Class ICD-11: CA23 Asthma
The Studied Tissue Nasal and bronchial airway
The Studied Disease Asthma [ICD-11:CA23]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thromboxane A2 receptor (TBXA2R) DTT TBXA2R 2.78E-04 -0.11 -0.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003601)
2 The effect of a TXA2 receptor antagonist ON-579 on experimental allergic reactions. Prostaglandins Leukot Essent Fatty Acids. 1995 Aug;53(2):123-33.