Details of the Drug

General Information of Drug (ID: DMO6Z02)

Drug Name
Di(2,6-di-t-butylphenol)
Synonyms
128-38-1; Ethyl 712; 3,3',5,5'-Tetra-tert-butylbiphenyl-4,4'-diol; UNII-D85N5VOL1N; 3,3',5,5'-tetra(tert-butyl)[1,1'-biphenyl]-4,4'-diol; D85N5VOL1N; CHEMBL1662; 4,4-Bis(2,6-di-tert-butylphenol); [1,1'-Biphenyl]-4,4'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)-; 3,3',5,5'-Tetra-tert-butyl-[1,1'-biphenyl]-4,4'-diol; Inter008513,3',5,5'-Tetra-tert-butyl-4,4'-dihydroxybiphenyl; 2,6-bis(tert-butyl)-4-[3,5-bis(tert-butyl)-4-hydroxyphenyl]phenol; 4, 3,3',5,5'-tetra-tert-butyl-; [1,4'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl
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): 1 Molecular Weight (mw) 410.6
Logarithm of the Partition Coefficient (xlogp) 9.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C28H42O2
IUPAC Name
2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)phenol
Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C28H42O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3
InChIKey
GSOYMOAPJZYXTB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
67185
CAS Number
128-38-1
TTD ID
D0C3SL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors. Inhibition of human erythrocyte isozymes I and II with a series of antioxidant phenols. Bioorg Med Chem. 2009 Apr 15;17(8):3207-11.