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[ CAS No. 1622921-15-6 ] {[proInfo.proName]}

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Chemical Structure| 1622921-15-6
Chemical Structure| 1622921-15-6
Structure of 1622921-15-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1622921-15-6 ]

CAS No. :1622921-15-6 MDL No. :MFCD28137688
Formula : C15H15BrN4S Boiling Point : -
Linear Structure Formula :- InChI Key :XNWBCMSPDCSWSD-UHFFFAOYSA-N
M.W : 363.28 Pubchem ID :86280479
Synonyms :
Remodelin hydrobromide;Remodelin (hydrobromide)

Calculated chemistry of [ 1622921-15-6 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.27
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 92.41
TPSA : 89.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.26
Log Po/w (WLOGP) : 4.79
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 4.52
Consensus Log Po/w : 3.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.97
Solubility : 0.00393 mg/ml ; 0.0000108 mol/l
Class : Moderately soluble
Log S (Ali) : -5.85
Solubility : 0.000516 mg/ml ; 0.00000142 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.37
Solubility : 0.00156 mg/ml ; 0.0000043 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.3

Safety of [ 1622921-15-6 ]

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

Application In Synthesis of [ 1622921-15-6 ]

* 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 [ 1622921-15-6 ]

[ 1622921-15-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 20099-89-2 ]
  • [ 7283-39-8 ]
  • [ 1622921-15-6 ]
YieldReaction ConditionsOperation in experiment
45% In isopropyl alcohol at 20℃; Compound 1 4-( 4-Cyanophenyl)-2-( 2-cyclopentylidenehydrazinyl)thiazole (Remodelin) 2-Cyclopentylidenehydrazine-l-carbothioamide (which may be prepared as described in Scheme 2 hereinbefore) (1 g, 4.46 mmol) and 2-bromo-4'- cyanoacetophenone (which may be prepared as described in Scheme 1 hereinbefore) (700 mg, 4.45 mmol) were stirred overnight in 12 ml of isopropanol at room temperature. The precipitate was filtered and recrystallized from hot ethanol to yield the hydrobromide salt of the desired compound (559 mg, 1.98 mmol, 45%) as light yellow needles. This was resuspended in DMSO at a concentration of lOmg/mL for use in cellular assays. W NMR (500 MHz, CDC ) : δ 12.11 (br s), 7.84 (d, J = 9.0 Hz, 2H), 7.81 (d, J = 9.0 Hz, 2H), 6.84 (s, 1H), 2.61 (t, J = 9.0 Hz, 2H), 2.51 (t, J = 9.0 Hz, 2H), 1.94-1.80 (m, 4H); 13C NMR (125 MHz, CDCb) : δ 173.8, 169.5, 138.8, 133.5, 131.3, 126.3, 118.0, 114.1, 103.8, 33.7, 31.2, 25.2, 25.0; HRMS (m/z) : [M]+ calcd. for Ci5Hi5N4S, 283.1009; found, 283.1017.
  • 2
  • [ 120-92-3 ]
  • [ 1622921-15-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: isopropyl alcohol / 24 h / Reflux 2: isopropyl alcohol / 20 °C
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