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[ CAS No. 402473-54-5 ] {[proInfo.proName]}

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Chemical Structure| 402473-54-5
Chemical Structure| 402473-54-5
Structure of 402473-54-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 402473-54-5 ]

CAS No. :402473-54-5 MDL No. :MFCD13184814
Formula : C24H21FN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MTDIMKNAJUQTIO-UHFFFAOYSA-N
M.W : 404.43 Pubchem ID :10111831
Synonyms :
AE 3-208
Chemical Name :4-(4-Cyano-2-(2-(4-fluoronaphthalen-1-yl)propanamido)phenyl)butanoic acid

Calculated chemistry of [ 402473-54-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.21
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 113.39
TPSA : 90.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.83
Log Po/w (XLOGP3) : 4.45
Log Po/w (WLOGP) : 5.23
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 5.34
Consensus Log Po/w : 4.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.02
Solubility : 0.00388 mg/ml ; 0.0000096 mol/l
Class : Moderately soluble
Log S (Ali) : -6.06
Solubility : 0.00035 mg/ml ; 0.000000865 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.9
Solubility : 0.00000512 mg/ml ; 0.0000000126 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.21

Safety of [ 402473-54-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 402473-54-5 ]

* 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 [ 402473-54-5 ]

[ 402473-54-5 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
EXAMPLE 2(15) 4-[4-cyano-2-[2-(4-fluoro-1-naphthyl)propanoylamino]phenyl]butanoic acid TLC: Rf 0.41 (chloroform:methanol=30:1); NMR(300 MHz, CDCl3): delta8.37 (brs, 1H), 8.20 (m, 1H), 8.12 (m, 1H); 7.66-7.50 (m, 4H), 7.28 (dd, J 8.1, 1.8 Hz, 1H), 7.19 (dd, J=9.9, 8.1 Hz, 1H), 7.10 (d, J=7.2 Hz, 1H), 4.57 (q, J=7.2 Hz, 1H), 2.20-2.00 (m, 4H), 1.79 (d, J=7.2 Hz, 3H), 1.43-1.30 (m, 2H).
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