2-((2-((2-Methoxy-4-morpholinophenyl)amino)-5-(trifluoromethyl)pyridin-4-yl)amino)-N-methylbenzamide

Introduction

CAS No. :	1061353-68-1	MDL No. :	MFCD28125506
Formula :	C25H26F3N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGUBBWJDMLCRIK-UHFFFAOYSA-N
M.W :	501.50	Pubchem ID :	25073775
Synonyms :	VS-4718;SR-2516;SR-2156	Chemical Name :	2-((2-((2-Methoxy-4-morpholinophenyl)amino)-5-(trifluoromethyl)pyridin-4-yl)amino)-N-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.28
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	133.54
TPSA :	87.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	4.7
Log Po/w (WLOGP) :	5.56
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	4.03

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.00103 mg/ml ; 0.00000206 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.27
Solubility :	0.000269 mg/ml ; 0.000000536 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.57
Solubility :	0.00000135 mg/ml ; 0.0000000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.78

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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