6-((4-((3-(Methylsulfonyl)benzyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-3,4-dihydroquinolin

Introduction

CAS No. :	869288-64-2	MDL No. :	MFCD11519967
Formula :	C22H20F3N5O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HESLKTSGTIBHJU-UHFFFAOYSA-N
M.W :	491.49	Pubchem ID :	11612883
Synonyms :	FAK Inhibitor II;Focal Adhesion Kinase Inhibitor II	Chemical Name :	6-((4-((3-(Methylsulfonyl)benzyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-3,4-dihydroquinolin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	123.56
TPSA :	121.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00765 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.38
Solubility :	0.00204 mg/ml ; 0.00000416 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.99
Solubility :	0.000000497 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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:

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