Details of the Drug

General Information of Drug (ID: DMNSLGC)

Drug Name
BW A360C
Synonyms
139290-69-0; MDL 100151; C22H28FNO3; HXTGXYRHXAGCFP-UHFFFAOYSA-N; AC1Q4NRW; AC1L1U2G; SCHEMBL340674; CHEMBL257283; SCHEMBL13701277; 4-Piperidinemethanol, alpha-(2,3-dimethoxyphenyl)-1-(2-(4-fluorophenyl)ethyl)-, (+)-; MolPort-039-331-873; MDL100105; BDBM50232153; PDSP2_001480; PDSP1_001496; AKOS027338720; MDL 100105; AN-5556; LS-115604
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) 373.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H28FNO3
IUPAC Name
(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
Canonical SMILES
COC1=CC=CC(=C1OC)C(C2CCN(CC2)CCC3=CC=C(C=C3)F)O
InChI
InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3
InChIKey
HXTGXYRHXAGCFP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60858
CAS Number
139290-69-0
TTD ID
D03QNE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase (5-LOX) TT2J34L LOX5_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
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 4.15E-01 -0.06 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Hydroxamic acids and hydroxyureas as novel, selective 5-lipoxygenase inhibitors for possible use in asthma. Agents Actions Suppl. 1991;34:189-99.