Home Cart 0 Sign in  

[ CAS No. 244767-67-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 244767-67-7
Chemical Structure| 244767-67-7
Structure of 244767-67-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 244767-67-7 ]

Related Doc. of [ 244767-67-7 ]

Alternatived Products of [ 244767-67-7 ]

Product Details of [ 244767-67-7 ]

CAS No. :244767-67-7 MDL No. :MFCD09833899
Formula : C20H19N5 Boiling Point : -
Linear Structure Formula :- InChI Key :ILAYIAGXTHKHNT-UHFFFAOYSA-N
M.W : 329.40 Pubchem ID :214347
Synonyms :
TMC120;R147681

Calculated chemistry of [ 244767-67-7 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.15
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 100.73
TPSA : 73.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 4.77
Log Po/w (WLOGP) : 4.76
Log Po/w (MLOGP) : 2.89
Log Po/w (SILICOS-IT) : 3.92
Consensus Log Po/w : 3.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.16
Solubility : 0.0023 mg/ml ; 0.00000698 mol/l
Class : Moderately soluble
Log S (Ali) : -6.05
Solubility : 0.000295 mg/ml ; 0.000000897 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.01
Solubility : 0.0000032 mg/ml ; 0.0000000097 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.02

Safety of [ 244767-67-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 244767-67-7 ]

* 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 [ 244767-67-7 ]
  • Downstream synthetic route of [ 244767-67-7 ]

[ 244767-67-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 873-74-5 ]
  • [ 244767-67-7 ]
YieldReaction ConditionsOperation in experiment
42% With hydrogenchloride In tetrahydrofuran; ethanolReflux To a solution of S3 (0.13 g, 0.52mmol) in THF:EtOH(1:3, mL) was added S4 (0.07 g, 0.56 mmol) and 1N HCl (1.04 ml, 1.04mmol). The reaction was refluxed overnight and evaporated. The crude product was purified by flash chromatography on silica (50percentEtOAc inhexanes) to afford a white powder (0.07 g, 42percent).1H NMR (CDCl3, 400 MHz) δ 7.99 (d, J= 4.0 Hz, 1H), 7.56-7.76 (m, 5H), 7.00 (s, 2H), 6.53 (brs, 1H), 5.56 (br s, 1H), 2.36 (s, 3H), 2.26 (s, 6H). MS (ESI) m/z 330 [M+H]+. HPLC (214 nm) tr 18.5 min, 100 percent
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 19, p. 5241 - 5248
  • 2
  • [ 873-74-5 ]
  • [ 244767-67-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 18, p. 5213 - 5216
  • 3
  • [ 329187-59-9 ]
  • [ 244767-67-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 18, p. 5213 - 5216
  • 4
  • [ 88-05-1 ]
  • [ 244767-67-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 19, p. 5241 - 5248
  • 5
  • [ 88-05-1 ]
  • [ 244767-67-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 17, p. 2235 - 2239
  • 6
  • [ 1452007-28-1 ]
  • [ 244767-67-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 18, p. 5213 - 5216
Same Skeleton Products
Historical Records