Details of the Drug

General Information of Drug (ID: DMGCYS1)

Drug Name
4-TERT-BUTYLBENZENESULFONIC ACID
Synonyms
4-TERT-BUTYLBENZENESULFONIC ACID; 1133-17-1; AC1L8AOG; SCHEMBL196750; DTXSID80314995; ZINC1565641; 4-tert-butylbenzene-1-sulfonic acid; NSC290811; AKOS022773375; NSC-290811; MCULE-2120234795; DB07440; AJ-27135; BBS; 4-tert-Butylbenzenesulfonic acid, AldrichCPR
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 214.28
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H14O3S
IUPAC Name
4-tert-butylbenzenesulfonic acid
Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)
InChIKey
LZQMCUIWYRQLOG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
324690
CAS Number
1133-17-1
UNII
YV1D0UF57S
DrugBank ID
DB07440
TTD ID
D0D9NT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.