Details of the Drug

General Information of Drug (ID: DMIPKNQ)

Drug Name
N-(4-(benzyloxy)phenethyl)pyridin-4-amine
Synonyms
CHEMBL48029; N-(4-(benzyloxy)phenethyl)pyridin-4-amine; 212506-01-9; CTK0I9588; DTXSID00658166; ZINC29412450; BDBM50070788; AKOS030550684; N-{2-[4-(Benzyloxy)phenyl]ethyl}pyridin-4-amine; [2-(4-Benzyloxy-phenyl)-ethyl]-pyridin-4-yl-amine; 4-Pyridinamine, N-[2-[4-(phenylmethoxy)phenyl]ethyl]-
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) 304.4
Topological Polar Surface Area (xlogp) 4.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H20N2O
IUPAC Name
N-[2-(4-phenylmethoxyphenyl)ethyl]pyridin-4-amine
Canonical SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)CCNC3=CC=NC=C3
InChI
InChI=1S/C20H20N2O/c1-2-4-18(5-3-1)16-23-20-8-6-17(7-9-20)10-15-22-19-11-13-21-14-12-19/h1-9,11-14H,10,15-16H2,(H,21,22)
InChIKey
WPBRSJXCRWSAHJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44292136
CAS Number
212506-01-9
TTD ID
D07SGS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate receptor ionotropic NMDA 2B (NMDAR2B) TTN9D8E NMDE2_HUMAN Inhibitor [1]
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Identification and characterization of 4-methylbenzyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate, an orally bioavailable, brain penetr... J Med Chem. 2007 Feb 22;50(4):807-19.
2 Prediction of hERG potassium channel affinity by traditional and hologram qSAR methods. Bioorg Med Chem Lett. 2003 Aug 18;13(16):2773-5.
3 Non-basic ligands for aminergic GPCRs: the discovery and development diaryl sulfones as selective, orally bioavailable 5-HT2A receptor antagonists ... Bioorg Med Chem Lett. 2010 Jun 15;20(12):3708-12.
4 Emerging drugs for spinal cord injury. Expert Opin Emerg Drugs. 2008 Mar;13(1):63-80.
5 Spiroindolones, a potent compound class for the treatment of malaria. Science. 2010 Sep 3;329(5996):1175-80.
6 9-Dihydroerythromycin ethers as motilin agonists--developing structure-activity relationships for potency and safety. Bioorg Med Chem. 2010 Nov 1;18(21):7651-8.
7 Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for ... J Med Chem. 2009 Mar 12;52(5):1408-15.
8 Towards selective phosphodiesterase 2A (PDE2A) inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2016 Aug;26(8):933-46.
9 The sigma-2 (-2) receptor: a review of recent patent applications: 2013-2018.Expert Opin Ther Pat. 2018 Sep;28(9):655-663.
10 NMDA receptor stimulation induces reversible fission of the neuronal endoplasmic reticulum. PLoS One. 2009;4(4):e5250.
11 4-Hydroxy-1-[2-(4-hydroxyphenoxy)ethyl]-4-(4-methylbenzyl)piperidine: a novel, potent, and selective NR1/2B NMDA receptor antagonist. J Med Chem. 1999 Jul 29;42(15):2993-3000.
12 NMDA receptors as targets for drug action in neuropathic pain. Eur J Pharmacol. 2001 Oct 19;429(1-3):71-8.
13 Inhibition of in vivo [(3)H]MK-801 binding by NMDA receptor open channel blockers and GluN2B antagonists in rats and mice. Eur J Pharmacol. 2015 Nov 5;766:1-8.
14 Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.
15 Clinical pipeline report, company report or official report of Cadent Therapeutics.
16 Synthesis, ionotropic glutamate receptor binding affinity, and structure-activity relationships of a new set of 4,5-dihydro-8-heteroaryl-4-oxo-1,2,... J Med Chem. 2001 Sep 13;44(19):3157-65.
17 Neu2000, an NR2B-selective, moderate NMDA receptor antagonist and potent spin trapping molecule for stroke. Drug News Perspect. 2010 Nov;23(9):549-56.
18 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
19 4,10-Dihydro-4-oxo-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-2-carboxylic acid derivatives: highly potent and selective AMPA receptors antagonists with... Bioorg Med Chem Lett. 2000 May 15;10(10):1133-7.