(R)-7-(3,4-Difluorobenzyl)-6-(methoxymethyl)-2-(5-methyl-2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidi

Introduction

CAS No. :	2097416-76-5	MDL No. :	MFCD31631580
Formula :	C24H24F2N8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVIGNZUDBVLTLU-MRXNPFEDSA-N
M.W :	494.50	Pubchem ID :	129116690
Synonyms :	AZD0364;ATG-017	Chemical Name :	(R)-7-(3,4-Difluorobenzyl)-6-(methoxymethyl)-2-(5-methyl-2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-6,7-dihydroimidazo[1,2-a]pyrazin-8(5H)-one

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.87
TPSA :	102.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.035 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.78
Solubility :	0.0823 mg/ml ; 0.000166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.2
Solubility :	0.0000309 mg/ml ; 0.0000000625 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.31

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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