Details of the Drug

General Information of Drug (ID: DMX34TL)

Drug Name
2-fluoronorepinehprine
Synonyms
CHEMBL40317; Lopac-B-012; AC1O7G01; CTK2G6131; BDBM50087513; NCGC00015118-01; 1,2-Benzenediol, 4-[(1R)-2-amino-1-hydroxyethyl]-5-fluoro-; 4-[(1R)-2-amino-1-hydroxyethyl]-5-fluorobenzene-1,2-diol; (R)4-(2-Amino-1-hydroxy-ethyl)-5-fluoro-benzene-1,2-diol
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) 187.17
Logarithm of the Partition Coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C8H10FNO3
IUPAC Name
4-[(1R)-2-amino-1-hydroxyethyl]-5-fluorobenzene-1,2-diol
Canonical SMILES
C1=C(C(=CC(=C1O)O)F)[C@H](CN)O
InChI
InChI=1S/C8H10FNO3/c9-5-2-7(12)6(11)1-4(5)8(13)3-10/h1-2,8,11-13H,3,10H2/t8-/m0/s1
InChIKey
SBUQBFTXTZSRMH-QMMMGPOBSA-N
Cross-matching ID
PubChem CID
6603724
TTD ID
D05RWZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-2 (ADRB2) TT2CJVK ADRB2_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
Adrenergic receptor beta-2 (ADRB2) DTT ADRB2 4.88E-01 -0.05 -0.12
Adrenergic receptor beta-2 (ADRB2) DTT ADRB2 7.10E-01 0.06 0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structural basis of the selectivity of the beta(2)-adrenergic receptor for fluorinated catecholamines. Bioorg Med Chem. 2009 Dec 1;17(23):7987-92.