NEOCUPROINE HEMIHYDRATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	2C14H12N2.H2O
Molecular Weight	434.5322
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.CC1=NC2=C3N=C(C)C=CC3=CC=C2C=C1.CC4=NC5=C6N=C(C)C=CC6=CC=C5C=C4

InChI

InChIKey=IEBXFSLFDFHSRD-UHFFFAOYSA-N

InChI=1S/2C14H12N2.H2O/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h2*3-8H,1-2H3;1H2

HIDE SMILES / InChI

Molecular Formula	C14H12N2
Molecular Weight	208.2585
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Potency
inflammatory response 47 Target ID: GO:0006954 Sources: https://www.ncbi.nlm.nih.gov/pubmed/23604539\| https://www.ncbi.nlm.nih.gov/pubmed/12633744	Inhibitor 8297
C-C chemokine receptor type 5 19 Target ID: CHEMBL274 Sources: https://www.ncbi.nlm.nih.gov/pubmed/22957890	Activator 1430	67.0 µM [EC50]
C-C chemokine receptor type 1 11 Target ID: CHEMBL2413 Sources: https://www.ncbi.nlm.nih.gov/pubmed/22957890	Activator 1430	1.6 µM [EC50]

PubMed

Title	Date	PubMed
Investigation of the reaction of copper(I) with 2,9-dimethyl-1,10-phenanthroline at trace level by thermal lensing.	2002 Jul 3	18968686
Utilization of activating and masking effects by ligands for highly selective catalytic spectrophotometric determination of copper and iron in natural waters.	2003 Aug 29	18969144
Sterically hindered complexes of platinum(II) with planar heterocyclic nitrogen donors. A novel complex with 1-methyl-cytosine has a spectrum of activity different from cisplatin and is able of overcoming acquired cisplatin resistance.	2006 Nov	16959321
RNA cleavage by 2,9-diamino-1,10-phenanthroline PNA conjugates.	2007	18066810
Synchronized fluxional motion and cyclometalation of ligands in platinum(II) complexes.	2007 Dec 10	17999491
BLT-1, a specific inhibitor of the HDL receptor SR-BI, induces a copper-dependent phenotype during zebrafish development.	2007 Dec 10	17890024
Synthesis, crystal structure and magnetic properties of novel heterobimetallic malonate-bridged MIIReIV complexes (M = Mn, Fe, Co and Ni).	2007 Dec 7	18271487
First investigation at elevated pressures to confirm the exact nature of the gated electron-transfer systems: volume profiles of the gated reduction reaction and nongated reverse oxidation reaction involving a [Cu(dmp)2(solvent)]2+/[Cu(dmp)2]+ couple (dmp = 2,9-dimethyl-1,10-phenanthroline).	2007 Feb 19	17291125
Ultrafast structural rearrangements in the MLCT excited state for copper(I) bis-phenanthrolines in solution.	2007 Feb 21	17256860
Nucleic acid biosensor for detection of hepatitis B virus using 2,9-dimethyl-1,10-phenanthroline copper complex as electrochemical indicator.	2007 Jan 16	17386488
Magnetic properties and molecular structures of binuclear (2-pyrazinecarboxylate)-bridged complexes containing Re(IV) and M(II) (M = Co, Ni).	2007 Jan 21	17200754
Differential modulation of Alzheimer's disease amyloid beta-peptide accumulation by diverse classes of metal ligands.	2007 Nov 1	17680773
(2,9-Dimethyl-1,10-phenanthroline-κN,N')bis-(2-hydroxy-benzoato)-κO;κO,O'-cobalt(II).	2008 Apr 30	21202260
Bis(2,6-dimethyl-pyridinium) hexa-chlorido-platinate(IV).	2008 Aug 9	21201599
Bis(benzoato-κO,O')(2,9-dimethyl-1,10-phenanthroline-κN,N')cobalt(II).	2008 Jan 9	21201295
A second polymorph of aqua-(2,9-di-methyl-1,10-phenanthroline-κN,N')bis-(formato-κO)copper(II).	2008 Jul 26	21203045
Three-dimensional local structure of photoexcited Cu diimine complex refined by quantitative XANES analysis.	2008 Jun 19	18505241
Apoptosis of cultured astrocytes induced by the copper and neocuproine complex through oxidative stress and JNK activation.	2008 Mar	18056745
(2,9-Dimethyl-1,10-phenanthroline-κN,N')bis-(2-hydroxy-benzoato-κO)copper(II).	2008 Nov 13	21581143
Diaqua-(2,9-dimethyl-1,10-phenanthroline-κN,N')(4-hydroxy-benzoato-κO,O')cobalt(II) nitrate dihydrate.	2008 Nov 22	21581191
New chemistry of olefin complexes of platinum(II) unravelled by basic conditions: synthesis and properties of elusive cationic species.	2008 Oct 21	18827938
(2,9-Dimethyl-1,10-phenanthroline-κN,N')(4-hydroxy-benzoato-κO,O')(nitrato-κO)copper(II).	2008 Oct 31	21580912
An unusual two-dimensional hydrogen-bonding network in bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) peroxodisulfate dihydrate.	2008 Sep	18758017
Bis(2,4,6-trimethyl-pyridinium) hexa-chloridoplatinate(IV).	2008 Sep 13	21201020
Dichlorido(6-methyl-2,2'-bipyridine-κN,N')zinc(II).	2008 Sep 13	21201019
(4,4'-Dimethyl-2,2'-bipyridine-κN,N')diiodidomercury(II).	2008 Sep 13	21201014
Theoretical characterization of a typical hole/exciton-blocking material bathocuproine and its analogues.	2008 Sep 25	18729426
(4,7-Diphenyl-1,10-phenanthroline-κN,N')diiodidomercury(II).	2008 Sep 27	21201072
Aqua-(2,9-dimethyl-1,10-phenanthroline-κN,N')bis-(2-hydroxy-benzoato-κO)manganese(II) 2,9-dimethyl-1,10-phenanthroline hemisolvate.	2009 Jan 14	21581794
Bis(phenanthridinium) hexa-chloridoplatinate(IV) dimethyl sulfoxide disolvate.	2009 Jan 28	21581825
Equilibrium and ab initio computational studies on the adduct formation of 1,3-diketonato-lithium(I), -sodium(I) and -potassium(I) with 1,10-phenanthroline and its 2,9-dimethyl derivatives.	2009 Jun 15	19362187
Dichloridobis(phenanthridine-κN)zinc(II).	2009 Jun 6	21582680
Synthesis, crystal structure, cytotoxic activities and DNA-binding properties of new binuclear copper(II) complexes bridged by N,N'-bis(N-hydroxyethylaminoethyl)oxamide.	2009 May	19324417
Capturing and analyzing the excited-state structure of a Cu(I) phenanthroline complex by time-resolved diffraction and theoretical calculations.	2009 May 13	19378949
Dichlorido(2,9-dimethyl-1,10-phenanthroline)manganese(II) hemihydrate.	2009 Nov 21	21578670
(6,6'-Dimethyl-2,2'-bipyridine-κN,N')diiodidozinc(II).	2009 Oct 28	21578171
Dibromido(6,6'-dimethyl-2,2'-bipyridine-κN,N')zinc(II).	2009 Oct 7	21578074
Dichlorido(6,6'-dimethyl-2,2'-bipyridine-κN,N')zinc(II).	2009 Sep 26	21577766
Dichlorido(2,9-dimethyl-1,10-phenanthroline-κN,N')copper(II).	2009 Sep 5	21577696
Dithiocarbamates are teratogenic to developing zebrafish through inhibition of lysyl oxidase activity.	2010 Apr 15	20045017
Bis[bis-(4,4'-dimethyl-2,2'-bipyridine)(10,11,12,13-tetra-hydro-dipyrido[3,2-a:2',3'-c]phenazine)ruthenium(II)] tetra-kis(perchlorate) acetonitrile disolvate monohydrate.	2010 Apr 21	21579038
Bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) hydrogen (S,S)-tartrate nona-hydrate.	2010 Dec 11	21522796
Magneto-structural studies on heterobimetallic malonate-bridged M(II)Re(IV) complexes (M = Mn, Co, Ni and Cu).	2010 Dec 21	20978677
Aqua-(2,9-dimethyl-1,10-phenanthroline-κN,N')(formato-κO,O')(formato-κO)cobalt(II) monohydrate.	2010 Dec 4	21522561
Bis(2,2'-bipyridyl-κN,N')bis-(2-hydroxy-benzoato)-κO;κO,O-cadmium(II) methanol solvate.	2010 Jan 16	21579632
2,9-Bis(trichloro-meth-yl)-1,10-phenanthroline.	2010 Jan 23	21579839
Bis(2,9-dimethyl-1,10-phenanthroline-κN,N')(10,11,12,13-tetra-hydro-dipyrido[3,2-a:2',3'-c]phenazine-κN,N)ruthenium(II) bis-(perchlorate) dihydrate.	2010 Jan 30	21579673
DNA binding, cytotoxicity, and apoptotic-inducing activity of ruthenium(II) polypyridyl complex.	2010 Jul	20705582
Tritopic phenanthroline and pyridine tail-tied aza-scorpiands.	2010 May 21	20448894
Zebrafish sod1 and sp1 expression are modulated by the copper ATPase gene atp7a in response to intracellular copper status.	2011 Feb 1	21167140

Patents

Substance Class	Chemical Created by `admin` on `Sat Dec 16 07:11:43 GMT 2023` Edited by `admin` on `Sat Dec 16 07:11:43 GMT 2023`
Record UNII	2SDT9EV86W
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NEOCUPROINE HEMIHYDRATE

Common Name

English

NEOCUPROINE HEMIHYDRATE [MI]

Common Name

English

1,10-PHENANTHROLINE, 2,9-DIMETHYL-, HYDRATE (2:1)

Systematic Name

English

1,10-PHENANTHROLINE, 2,9-DIMETHYL-, HEMIHYDRATE

Common Name

English

Code System Code Type Description

MERCK INDEX

m7804

Created by admin on Sat Dec 16 07:11:43 GMT 2023 , Edited by admin on Sat Dec 16 07:11:43 GMT 2023

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Merck Index

FDA UNII

2SDT9EV86W

Created by admin on Sat Dec 16 07:11:43 GMT 2023 , Edited by admin on Sat Dec 16 07:11:43 GMT 2023

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PUBCHEM

67652146

Created by admin on Sat Dec 16 07:11:43 GMT 2023 , Edited by admin on Sat Dec 16 07:11:43 GMT 2023

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CAS

34302-69-7

Created by admin on Sat Dec 16 07:11:43 GMT 2023 , Edited by admin on Sat Dec 16 07:11:43 GMT 2023

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Related Record Type Details


					8E7D2SH3BV

NEOCUPROINE

ANHYDROUS->SOLVATE