Details of the Drug

General Information of Drug (ID: DM35VEI)

Drug Name
3-(Benzyloxy)Pyridin-2-Amine
Synonyms
2-Amino-3-benzyloxypyridine; 24016-03-3; 3-(BENZYLOXY)PYRIDIN-2-AMINE; 3-Benzyloxy-2-pyridylamine; 2-Pyridinamine, 3-(phenylmethoxy)-; 3-benzyloxypyridin-2-amine; 3-Benzyloxy-2-aminopyridine; 2-amino-3-benzyloxy pyridine; 3-phenylmethoxypyridin-2-amine; 2-Amino-3-(benzyloxy)pyridine; 3-(phenylmethoxy)-2-pyridinamine; MFCD00006316; 3IP; 3-(phenylmethoxy)-2-pyridylamine; 2-Amino-3-benzyloxypyridine, 98.5%; 3-(benzyloxy)pyridin-2-amin; 3fty; EINECS 245-983-9; PubChem2575; 1w7h; ACMC-1COKO; AC1L3JRI; Maybridge1_001801; AC1Q52WQ
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) 200.24
Topological Polar Surface Area (xlogp) 2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H12N2O
IUPAC Name
3-phenylmethoxypyridin-2-amine
Canonical SMILES
C1=CC=C(C=C1)COC2=C(N=CC=C2)N
InChI
InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)
InChIKey
NMCBWICNRJLKKM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
90334
CAS Number
24016-03-3
DrugBank ID
DB02352
TTD ID
D09DRF

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]
Stress-activated protein kinase 2a (p38 alpha) TTQBR95 MK14_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 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 BAY x 1005 attenuates atherosclerosis in apoE/LDLR - double knockout mice. J Physiol Pharmacol. 2007 Sep;58(3):583-8.
5 Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity. J Med Chem. 2008 Jul 24;51(14):4150-69.
6 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
7 Activation and inhibition of leukotriene A4 hydrolase aminopeptidase activity by diphenyl ether and derivatives. Bioorg Med Chem Lett. 2008 Dec 15;18(24):6549-52.
8 Discovery of multitarget inhibitors by combining molecular docking with common pharmacophore matching. J Med Chem. 2008 Dec 25;51(24):7882-8.
9 Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase. Bioorg Med Chem. 2008 May 1;16(9):4963-83.
10 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
11 Efficacy, pharmacodynamics, and safety of VX-702, a novel p38 MAPK inhibitor, in rheumatoid arthritis: results of two randomized, double-blind, placebo-controlled clinical studies. Arthritis Rheum. 2009 May;60(5):1232-41.
12 Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
13 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.