Details of the Drug

General Information of Drug (ID: DMV2CKN)

Drug Name
(4-(thiophen-2-yl)phenyl)methanamine
Synonyms
4-(2-Thienyl)benzylamine; 4-(2-THIENYL)BENZYLAMINE; 203436-48-0; 1-(4-thiophen-2-ylphenyl)methanamine; [4-(Thiophen-2-Yl)Phenyl]Methanamine; CHEMBL539640; Benzenemethanamine,4-(2-thienyl)-; Benzenemethanamine, 4-(2-thienyl)-; SDCCGMLS-0065961P001; AC1MCQW2; AC1Q53XJ; 4-(2-thienyl) benzylamine; 4-(Thien-2-yl)benzylamine; SCHEMBL112455; CTK4E3973; DTXSID90379994; YKNLMMDEWQZCLJ-UHFFFAOYSA-N; MolPort-000-142-431; HMS3604G04; ZINC158702; (4-(2-thienyl)phenyl)methylamine; (4-thiophen-2-ylphenyl)methanamine; SBB091000
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) 189.28
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C11H11NS
IUPAC Name
(4-thiophen-2-ylphenyl)methanamine
Canonical SMILES
C1=CSC(=C1)C2=CC=C(C=C2)CN
InChI
InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
InChIKey
YKNLMMDEWQZCLJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2776332
CAS Number
203436-48-0
DrugBank ID
DB07259
TTD ID
D0I4OV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene A-4 hydrolase (LTA4H) TTXZEAJ LKHA4_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
Leukotriene A-4 hydrolase (LTA4H) DTT LTA4H 1.31E-48 -1.22 -2.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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