1-((4'-(Cyclopropylmethyl)-2-(pyridin-4-ylamino)-[4,5'-bipyrimidin]-2'-yl)amino)-2-methylpropan-2-ol

Introduction

CAS No. :	1383716-46-8	MDL No. :	MFCD31718218
Formula :	C21H25N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJTIGGCBXFIZJV-UHFFFAOYSA-N
M.W :	391.47	Pubchem ID :	67983918
Synonyms :	VPS34 inhibitor 1;Compound 19;PIK-III analogue	Chemical Name :	1-((4'-(Cyclopropylmethyl)-2-(pyridin-4-ylamino)-[4,5'-bipyrimidin]-2'-yl)amino)-2-methylpropan-2-ol

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	112.6
TPSA :	108.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.74
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) :	-3.84
Solubility :	0.0562 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (Ali) :	-4.54
Solubility :	0.0112 mg/ml ; 0.0000286 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.26
Solubility :	0.0000216 mg/ml ; 0.0000000551 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.52

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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