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[ CAS No. 253-66-7 ] {[proInfo.proName]}

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Chemical Structure| 253-66-7
Chemical Structure| 253-66-7
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Kurakami, Masaki ; Hakura, Atsushi ; Sato, Rika , et al. DOI: PubMed ID:

Abstract: Background: Although the in silico predictive ability of the Ames test results has recently made remarkable progress, there are still some chemical classes for which the predictive ability is not yet sufcient due to a lack of Ames test data. These classes include simple heterocyclic compounds. This study aimed to investigate the mutagenicity and structure-mutagenicity relationships for some heterocycles in the Ames test. In the present study, we selected 12 quinoline analogues containing one or two nitrogen atoms in the naphthalene ring and 12 indole analogues containing one to three nitrogen atoms in the indole ring, without any side moiety. Results: The Ames test was performed with fve standard bacterial strains (TA100, TA1535, TA98, TA1537, and WP2uvrA) using the pre-incubation method with and without rat liver S9. Five quinoline and two indole analogues were mutagenic. Among the fve quinoline analogues, four were mutagenic in the presence of S9 mix with TA100, whereas cinnoline was mutagenic in the absence of S9 mix with TA1537. Among the two indole analogues, indazole was mutagenic in the presence and absence of S9 mix with WP2uvrA and 4-azaindole was mutagenic in the absence of S9 mix with TA1537. The mechanisms underlying the induction of mutagenesis appear to difer between quinoline and indole analogues. In addition, we performed in silico analysis of the mutagenicity of all these analogues using DEREK Nexus 6.1.1 (Lhasa Limited) and GT_EXPERT from CASE Ultra 1.8.0.5 (MultiCASE Inc.) as knowledge-based models and GT1_BMUT from CASE Ultra 1.8.0.5 (MultiCASE Inc.) as a statistical-based model. The knowledge-based model showed low sensitivity for both the quinoline and indole analogues (DEREK Nexus and GT_EXPERT: 20% for quinolines and 0% for indoles). Conversely, the statistical model showed high sensitivity (100% for both quinolines and indoles) and low specifcity (43% for quinolines and 10% for indoles). Conclusion: Based on the Ames test results, we proposed structural alerts noting that quinoline analogues were mutagenic when they had nitrogens in any of the positions 2, 5, 7, or 8 in addition to 1, and indole analogues were mutagenic when they had nitrogens at positions 2 or 4 in addition to 1.

Keywords: Ames test ; Mutagenicity ; Heterocyclic compounds ; Quinoline ; Indole ; Structure-mutagenicity relationship ; In silico

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Matthew T. Fortunato ; Curtis E. Moore ; Claudia Turro DOI: PubMed ID:

Abstract: A new series of Rh2(II,II) complexes with the formula cis-[Rh2(DTolF)2(bpnp)(L)]2+, where bpnp = 2,7-bis(2-pyridyl)-1,8-naphthyridine, DTolF = N,N′-di(p-tolyl) formamidinate, and L = pdz (pyridazine; 2), cinn (cinnoline; 3), and bncn (benzo[c]cinnoline; 4), were synthesized from the precursor cis-[Rh2(DTolF)2(bpnp)(CH3CN)2]2+ (1). The first reduction couple in 2–4 is localized on the bpnp ligand at approximately ?0.52 V vs Ag/AgCl in CH3CN (0.1 M TBAPF6), followed by reduction of the corresponding diazine ligand. Complex 1 exhibits a Rh2(δ*)/DTolF → bpnp(π*) metal/ligand-to-ligand charge-transfer (1ML-LCT) absorption with a maximum at 767 nm (ε = 1800 M–1 cm–1). This transition is also present in the spectra of 2–4, overlaid with the Rh2(δ*)/DTolF → L(π*) 1ML-LCT bands at 516 nm in 2 (L = pdz), 640 nm in 3 (L = cinn), and 721 nm in 4 (L = bncn). Complexes 2 and 3 exhibit Rh2(δ*)/DTolF → bpnp 3ML-LCT excited states with lifetimes, τ, of 3 and 5 ns, respectively, in CH3CN, whereas the lowest energy 3ML-LCT state in 4 is Rh2(δ*)/DTolF → bncn in nature with τ = 1 ns. Irradiation of 4 with 670 nm light in DMF in the presence of 0.1 M TsOH (p-toluene sulfonic acid) and 30 mM BNAH (1-benzyl-1,4-dihydronicotinamide) results in the production of H2 with a turnover number (TON) of 16 over 24 h. The axial capping of the Rh2(II,II) bimetallic core with the bpnp ligand prevents the formation of an Rh–H hydride intermediate. These results show that the observed photocatalytic reactivity is localized on the bncn ligand, representing the first example of ligand-centered H2 production.

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Product Details of [ 253-66-7 ]

CAS No. :253-66-7 MDL No. :MFCD00006812
Formula : C8H6N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WCZVZNOTHYJIEI-UHFFFAOYSA-N
M.W : 130.15 Pubchem ID :9208
Synonyms :

Calculated chemistry of [ 253-66-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.54
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 1.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.39 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -1.06
Solubility : 11.4 mg/ml ; 0.0876 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0667 mg/ml ; 0.000513 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 253-66-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 253-66-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 253-66-7 ]
  • Downstream synthetic route of [ 253-66-7 ]

[ 253-66-7 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 477909-61-8 ]
  • [ 253-66-7 ]
Reference： [1] Journal of the American Chemical Society, 2002, vol. 124, # 45, p. 13463 - 13473
  • 2
  • [ 21905-86-2 ]
  • [ 253-66-7 ]
Reference： [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1310,1311
[2] Journal of the Chemical Society, 1951, p. 1971,1974
  • 3
  • [ 615-43-0 ]
  • [ 253-66-7 ]
Reference： [1] Journal of the American Chemical Society, 2002, vol. 124, # 45, p. 13463 - 13473
  • 4
  • [ 477909-60-7 ]
  • [ 253-66-7 ]
Reference： [1] Journal of the American Chemical Society, 2002, vol. 124, # 45, p. 13463 - 13473
  • 5
  • [ 5339-08-2 ]
  • [ 253-66-7 ]
Reference： [1] European Journal of Organic Chemistry, 1999, # 2, p. 419 - 430
  • 6
  • [ 22751-23-1 ]
  • [ 253-66-7 ]
Reference： [1] European Journal of Organic Chemistry, 1999, # 2, p. 419 - 430
  • 7
  • [ 186966-01-8 ]
  • [ 253-66-7 ]
Reference： [1] European Journal of Organic Chemistry, 1999, # 2, p. 419 - 430
  • 8
  • [ 5678-02-4 ]
  • [ 253-66-7 ]
  • [ 253-52-1 ]
  • [ 91-20-3 ]
  • [ 92-52-4 ]
Reference： [1] Heterocycles, 1982, vol. 19, # 8, p. 1427 - 1429
  • 9
  • [ 7052-13-3 ]
  • [ 253-66-7 ]
Reference： [1] Chemische Berichte, 1897, vol. 30, p. 523
  • 10
  • [ 18514-84-6 ]
  • [ 253-66-7 ]
Reference： [1] Journal of the Chemical Society, 1959, p. 2858,2861
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