2-Methyl-1-((4-(6-(trifluoromethyl)pyridin-2-yl)-6-((2-(trifluoromethyl)pyridin-4-yl)amino)-1,3,5-tr

Introduction

CAS No. :	1446502-11-9	MDL No. :	MFCD29472245
Formula :	C19H17F6N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYLUUSLLRIQKOE-UHFFFAOYSA-N
M.W :	473.38	Pubchem ID :	89683805
Synonyms :	AG-221;CC-90007	Chemical Name :	2-Methyl-1-((4-(6-(trifluoromethyl)pyridin-2-yl)-6-((2-(trifluoromethyl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)amino)propan-2-ol

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	8
Num. H-bond acceptors :	12.0
Num. H-bond donors :	3.0
Molar Refractivity :	105.33
TPSA :	108.74 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	6.41
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.0066 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.47
Solubility :	0.00162 mg/ml ; 0.00000341 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.95
Solubility :	0.00000531 mg/ml ; 0.0000000112 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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