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
ChEBI ID
CHEMBL71685
CAS Number
79094-20-5
TTD ID
D03QGL
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.