Details of the Drug

General Information of Drug (ID: DMNQIKV)

Drug Name
DALTROBAN
Synonyms
79094-20-5; BM-13505; Daltrobanum; SKF 96148; BM 13505; UNII-S25VDY08ZC; BM 13.505; C16H16ClNO4S; SKF-96148; F 96148; S25VDY08ZC; CHEMBL71685; 4-(2-(4-Chlorophenylsulfonylamino)ethyl)phenylacetic acid; 4-(2-(4-Chlorobenzenesulfonylamino)ethyl)benzeneacetic acid; F-96148; NCGC00165787-02; 2-(4-(2-(4-chlorophenylsulfonamido)ethyl)phenyl)acetic acid; 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acid; DSSTox_RID_81670; DSSTox_CID_26501; DSSTox_GSID_46501; 105218-03-9; Benzeneacetic acid, 4-(2-((
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 353.8
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H16ClNO4S
IUPAC Name
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acid
Canonical SMILES
C1=CC(=CC=C1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CC(=O)O
InChI
InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKey
IULOBWFWYDMECP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
54343
CAS Number
79094-20-5
TTD ID
D03QGL

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 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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 Synthesis and thromboxane A2/prostaglandin H2 receptor antagonistic activity of phenol derivatives. J Med Chem. 1992 Jun 12;35(12):2202-9.