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[ CAS No. 7652-46-2 ] {[proInfo.proName]}

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Chemical Structure| 7652-46-2
Chemical Structure| 7652-46-2
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Product Citations

Product Citations

Paul Getreuer ; Laura Marretta ; Emine Toyoglu , et al. DOI:

Abstract: In this contribution we report the synthesis, characterization and in vitro anticancer activity of novel cyclometalated 4-phenylthiazole-derived ruthenium(II) (2a–e) and osmium(II) (3a–e) complexes. Formation and sufficient purity of the complexes were unambigiously confirmed by 1H-, 13C- and 2D-NMR techniques, X-ray diffractometry, HRMS and elemental analysis. The binding preferences of these cyclometalates to selected amino acids and to DNA models including G-quadruplex structures were analyzed. Additionally, their stability and behaviour in aqueous solutions was determined by UV-Vis spectroscopy. Their cellular accumulation, their ability of inducing apoptosis, as well as their interference in the cell cycle were studied in SW480 colon cancer cells. The anticancer potencies were investigated in three human cancer cell lines and revealed IC50 values in the low micromolar range, in contrast to the biologically inactive ligands.

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Product Details of [ 7652-46-2 ]

CAS No. :7652-46-2 MDL No. :MFCD00237476
Formula : C6H11NO3S Boiling Point : -
Linear Structure Formula :CH3CONHCH(CH2SH)COOCH3 InChI Key :QTKAQJWFVXPIFV-YFKPBYRVSA-N
M.W : 177.22 Pubchem ID :6542158
Synonyms :
Chemical Name :(R)-Methyl 2-acetamido-3-mercaptopropanoate

Calculated chemistry of [ 7652-46-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.17
TPSA : 94.2 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.69
Log Po/w (WLOGP) : -0.41
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.04
Solubility : 16.0 mg/ml ; 0.0905 mol/l
Class : Very soluble
Log S (Ali) : -2.25
Solubility : 1.01 mg/ml ; 0.00568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.91
Solubility : 22.0 mg/ml ; 0.124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 7652-46-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501 UN#:3077
Hazard Statements:H302-H319-H332-H372-H400 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 7652-46-2 ]

* 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.

  • Downstream synthetic route of [ 7652-46-2 ]

[ 7652-46-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 60940-34-3 ]
  • [ 7652-46-2 ]
  • [ 118398-44-0 ]
  • 2
  • [ 7652-46-2 ]
  • [ 17024-12-3 ]
  • (R)-2-Acetylamino-3-(phenanthren-9-ylsulfanyl)-propionic acid methyl ester [ No CAS ]
  • 3
  • [ 7652-46-2 ]
  • [ 75747-14-7 ]
  • [ 1427297-13-9 ]
YieldReaction ConditionsOperation in experiment
62% With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 20℃; for 2h; (R)-Methyl-2- cet mido-3-((4E,6Z,8S,9S 0E 2S 3R 4S 6R)-19-( llyl m^(carbamoyloxy)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2- azabicyclo[16.3.1]docosa-l(21),4,6,10,18-pentaen-21-ylthio)propanoatel ,8-Diazabicycloundec-7-ene (0.015 mL, 0.098 mmol, 1.25 eq.) was added to a stirred solution of 17-allylamino(demethoxy)geldanamycin (46 mg, 0.079 mmol, 1.0 eq.) and N- acetylcysteine methyl ester (17 mg, 0.094 mmol, 1.2 eq.) in THF (3 mL) at room temperature. After stirring the resulting solution for 2 h, the reaction was quenched with excess acetic acid and concentrated in vacuo. The residue was purified by flash chromatography on silica gel, eluting with 1 : 1 light petroleum/ethyl acetate? 9: 1 ethyl acetate/methanol to give the title compound (37 mg, 62%) as a brown solid; TLC Rf = 0.15 (ethyl acetate, det: KappaMueta04/Delta); mp 156-158 C; +59.7 (c 0.07, CHC13); (Found: M+Na+, 783.3232. C37H52N40i i S+Na+, requires 783.3246); vmax (CHCl3)/cnf 1 3298, 3240, 3063, 3009, 2305, 2195, 21 16, 1939, 1732, 1676, 1582, 1454, 1372, 1 127, 1044,1034, 1018, 964; deltaEta (500 MHz; DMSO-D6) 9.31 (IH, s), 8.61 (IH, d, J 8.1), 7.10 (IH, t, J 6.8), 6.70-6.21 (2H, m), 6.33 (IH, dd, J 1 1.6, 10.8), 6.17 (IH, d, J 1 1.6), 5.90 (IH, ddt, J 15.2, 10.1 , 4.9), 5.23 (IH, t, J 10.8), 5.10 (IH, dd, J 15.2, 1.5), 5.09 (IH, dd, J 10.1 , 1.5),5.09 (IH, d, J 10.3), 4.85 (IH, d, J 9.2), 4.62 (IH, td, J 8.1 , 4.6), 4.57 (IH, d, J 4.3), 4.08- 4.02 (2H, m), 3.90 (IH, dd, J 10.8, 9.2), 3.62 (3H, s), 3.44-3.40 (IH, m), 3.38 (IH, dd, J13.4, 4.6), 3.20 (3H, s), 3.14 (IH, dd, J 13.4, 8.1), 3.02 (3H, s), 2.89-2.85 (IH, m), 2.56 (IH, dd, J 15.2, 10.3), 2.15-2.09 (3H, m), 1.88 (3H, s), 1.88 (3H, s), 1.21 (3H, s), 1.14-1.10 (IH, m), 0.87 (3H, d, J 5.9), 0.86 (3H, d, J 6.4), 0.79-0.73 (IH, m); 5C (125 MHz; DMSO-D6) 180.2 (C), 178.0 (C), 173.5 (C), 170.9 (C), 169.8 (C), 155.9 (C), 145.7 (C), 139.5 (C), 135.8 (CH), 135.2 (C), 133.9 (CH), 130.8 (CH), 128.8 (C), 128.0 (CH), 122.2 (CH), 120.4 (C), 1 15.5 (CH2), 1 10.0 (C), 80.7 (CH), 79.8 (CH), 74.9 (CH), 73.8 (CH), 55.7 (CH3), 55.6 (CH3), 52.3 (CH), 52.2 (CH3), 46.1 (CH2), 34.7 (CH), 34.4 (CH2), 30.4 (CH2), 30.1 (CH2), 29.8 (CH), 22.4 (CH3), 21.0 (CH3), 18.3 (CH3), 14.2 (CH3), 1 1.9 (CH3); m/z (ESI) 783 ([M+Na]+, 100%).
  • 4
  • [ 7652-46-2 ]
  • [ 13304-62-6 ]
  • methyl N-acetyl-S-(3-phenylmethylamino-3-oxopropyl)-L-cysteinate [ No CAS ]
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