Details of the Drug

General Information of Drug (ID: DMSBCL6)

Drug Name
Methyl 4-(4-tert-butylbenzylideneamino)benzoate
Synonyms CHEMBL572526; methyl 4-(4-tert-butylbenzylideneamino)benzoate
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) 295.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H21NO2
IUPAC Name
methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate
Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C19H21NO2/c1-19(2,3)16-9-5-14(6-10-16)13-20-17-11-7-15(8-12-17)18(21)22-4/h5-13H,1-4H3
InChIKey
SONMMTHLONHMSH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45483180
TTD ID
D05DIH

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 II-induced selection of inhibitors from a dynamic combinatorial library of Schiff's bases. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6014-7.