Structure and molecular properties of (1)-Centbutindole. Comparison with Haloperidol

Rusig, I.; Léger, Jean‐Michel; Laguerre, Michel S.; Saxena, Anil Kumar; Carpy, A.

doi:10.1007/bf01665699

Cited by 6 publications

(4 citation statements)

References 32 publications

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“…Theconformer structure diagram of the molecule is shown in figure. This is in line with the figure obtained from the X-ray diffraction 16 . The important calculated normal mode frequencies along with the observed frequencies in the FTIR spectra dilute CHCI 3 solution; their assignments are based on the concept of group frequencies and bond intensities.…”

Section: Resultssupporting

confidence: 91%

“…+φ(N-C-C) [15] +φ(N-C-C) [14] +τ(C-C) [31] +τ(C-N) [12] [14] {corbonyl} φ(C-C-C) [12] +φ(N-C-C) [12] +φ(C-N-C) [11] + τ(C-C) [ 14 τ(C-C) [13] {phenyl-2} φ(N-C-C) [16]+τ(C-C) [11] +τ(C-C) [11] +τ(C-N) [12] {piprazine} τ(C-C) [72] {aliphatic} φ(N-C-C) [16] +τ(C-C) [14] +τ(C-C) [29] +τ(C-N) [27] {corbonyl} τ(C-C) 2-[3-(p-flourobenzoyl) Propyl]-1,2,3,4,6,7,12,12, a-octahydropyrazino [2',1':6,1] Pyrido [3,4- ) ranging from (a) 500-4000, (b)500-1600, (c)500-4000 and (d)500-1700 …”

Section: Resultsmentioning

confidence: 99%

“…The FTIR spectra in KBr and in dilute CHCl 3 solution where recorded on the Impact 400 spectrometer Nicolet Co. having a resolution of 1cm -1 using interferometer dispersing KBr beam splitter and having noise level equal to RMS7.1.The X-ray data used for the calculation were taken from Rusing et al 16 .The well-known Wilson's G-F metrics method with UreyBradley force field was used to evaluate the normal mode frequencies of vibration. These are given by the Eigen values of the secular equation.…”

Section: Materials Methods and Theorymentioning

confidence: 99%

“…Several methods are available which predict such effects [12][13][14][15] and provide insight to active site space and binding requirements, but most of these are biased due to arbitrarily chosen molecule overlays on binding site points. The conformation of the title compound was determined by Rusing et al 16 using X-ray diffraction.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Vibrational Dynamics of 2-[3-(p-flourobenzoyl) Propyl]- 1,2,3,4,6,7,12,12, a-octahydropyrazino[2’,1’:6,1] Pyrido [3,4-b] Indole [centbutindole]: A Potent Nuroleptic Drug

Singh¹,

Abadur-Rahman

Shukla³

et al. 2012

SMSJ

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Section: Resultssupporting

confidence: 91%

Section: Resultsmentioning

confidence: 99%

Section: Materials Methods and Theorymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Vibrational Dynamics of 2-[3-(p-flourobenzoyl) Propyl]- 1,2,3,4,6,7,12,12, a-octahydropyrazino[2’,1’:6,1] Pyrido [3,4-b] Indole [centbutindole]: A Potent Nuroleptic Drug

Singh¹,

Abadur-Rahman

Shukla³

et al. 2012

SMSJ

View full text Add to dashboard Cite

Determination of a New Set of Lipophilicity Fragmental Contributions Highlights the Problem of Indetermination Due to Two Phenomena: Fragmental Induction and Fragmental Isofrequency

et al. 2005

Self Cite

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The principle of determining lipophilicity contribution values f i of atomic fragments assumes the additive character of the logarithm of the partition coefficient of a molecule to be log P ¼ S a i f i , where a i is a numerical factor indicating the frequency of a given atomic fragment (i) in the structure i.e. the number of times this atomic fragment appears in the molecule. However, two phenomena induce unresolved f i values due to the generation of identical equations. We propose to name these phenomena "fragmental isofrequency" and "fragmental induction". According to the nature and the environment of the atom, we have defined 16 systems of atomic fragments. 5000 compounds with experimental values of log P between À 2.79 and 5.11 were randomly selected from the Pomona data base. Among the 16 systems, 4 fragmentation systems led to univocal values of f i so they can be used without any problem for estimating log P and MLP calculations. The atomic f i contribution of each of the fragment systems is provided. The calculated values of log P cal from atomic f i contribution are statistically compared to the measured values of log P mea . The statistical assessment of the 16 fragmental systems underscores the existence of the linear correlation (probability < 0.001). The correlation coefficients are all higher than 0.94 and the value of the parameter is almost uninfluenced by the number of fragments. This evaluation study of the log P cal from the f i summation method is complemented by the calculation of the mean value of the error on (log P mea -log P cal ) values. These values remain close to zero, so correction factors are not required. Compared to previous approaches, this atomic fragmental approach for estimating log P provides a correct estimation and takes into account the environment of the atom (i.e. the nature of the neighboring atom and the bond). Furthermore, the method is based on a study with a high number of molecules and is as accurate as other methods.

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Haloperidol: towards further understanding of the structural contributions of its pharmacophoric elements at D2-like receptors

Sikazwe

Mardenborough

et al. 2004

Bioorganic & Medicinal Chemistry Letters

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Structure and molecular properties of (1)-Centbutindole. Comparison with Haloperidol

Cited by 6 publications

References 32 publications

Vibrational Dynamics of 2-[3-(p-flourobenzoyl) Propyl]- 1,2,3,4,6,7,12,12, a-octahydropyrazino[2’,1’:6,1] Pyrido [3,4-b] Indole [centbutindole]: A Potent Nuroleptic Drug

Vibrational Dynamics of 2-[3-(p-flourobenzoyl) Propyl]- 1,2,3,4,6,7,12,12, a-octahydropyrazino[2’,1’:6,1] Pyrido [3,4-b] Indole [centbutindole]: A Potent Nuroleptic Drug

Determination of a New Set of Lipophilicity Fragmental Contributions Highlights the Problem of Indetermination Due to Two Phenomena: Fragmental Induction and Fragmental Isofrequency

Haloperidol: towards further understanding of the structural contributions of its pharmacophoric elements at D2-like receptors

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