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[ CAS No. 196868-63-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 196868-63-0
Chemical Structure| 196868-63-0
Structure of 196868-63-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 196868-63-0 ]

CAS No. :196868-63-0 MDL No. :MFCD00160558
Formula : C18H16ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YBLWOZUPHDKFOT-UHFFFAOYSA-N
M.W : 341.79 Pubchem ID :9549305
Synonyms :

Calculated chemistry of [ 196868-63-0 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.11
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 96.93
TPSA : 63.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.84
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 4.47
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : 3.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.48
Solubility : 0.0112 mg/ml ; 0.0000327 mol/l
Class : Moderately soluble
Log S (Ali) : -4.77
Solubility : 0.00579 mg/ml ; 0.000017 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.37
Solubility : 0.0000147 mg/ml ; 0.000000043 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 196868-63-0 ]

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 [ 196868-63-0 ]

* 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 [ 196868-63-0 ]

[ 196868-63-0 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
In one embodiment of the invention, the heteroaryl-aryl urea is selected from the group consisting of ... N-(2-methoxy-3-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(4-ethylphenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(2-methoxy-5-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(3-chloro-4-methylphenyl)-N'-(3-quinolinyl) urea, ...
The method of claim 18, wherein said compounds selected from the group consisting of ... N-(3-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(3,5-dichlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(2-methoxy-3-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(4-ethylphenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(2-methoxy-5-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(3-chloro-4-methylphenyl)-N'-(3-quinolinyl) urea, N-(4-ethylphenyl)-N'-(8-quinolinyl) urea, N-(3-chlorophenyl)-N'-(3-quinolinyl) urea, ...
The method of claim 2, wherein said compound is selected from the group consisting of ... N-(3-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(3,5-dichlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(2-methoxy-3-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(4-ethylphenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(2-methoxy-5-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(3-chloro-4-methylphenyl)-N'-(3-quinolinyl) urea, N-(4-ethylphenyl)-N'-(8-quinolinyl) urea, N-(3-chlorophenyl)-N'-(3-quinolinyl) urea, ...
The method of claim 21, wherein said compound is selected from the group consisting of ... N-(2-methoxyphenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(3,5-dichlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(2-methoxy-3-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(4-ethylphenyl)-N'-(2-methyl-4-quinol iny) urea, N-(2-methoxy-5-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(3-chloro-4-methylphenyl)-N'-(3-quinolinyl) urea, N-(4-ethylphenyl)-N'-(8-quinolinyl) urea, N-(3-chlorophenyl)-N'-(3-quinolinyl) urea, ...
The method of claim 5, wherein said compound is selected from the group consisting of ... N-(3-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(3,5-dichlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(2-methoxy-3-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(4-ethylphenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(2-methoxy-5-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(3-chloro-4-methylphenyl)-N'-(3-quinolinyl) urea, N-(4-ethylphenyl)-N'-(8-quinolinyl) urea, N-(3-chlorophenyl)-N'-(3-quinolinyl) urea, ...
The method of claim 9, wherein said compound is selected from the group consisting of ... N-(3-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(3,5-dichlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(2-methoxy-3-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(4-ethylphenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(2-methoxy-5-chlorophenyl)-N'-(2-methyl-4-quinolinyl) urea, N-(3-chloro-4-methylphenyl)-N'-(3-quinolinyl) urea, N-(4-ethylphenyl)-N'-(8-quinolinyl) urea, N-(3-chlorophenyl)-N'-(3-quinolinyl) urea, ...

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