3-(2,4-Bis((S)-3-methylmorpholino)pyrido[2,3-d]pyrimidin-7-yl)-N-methylbenzamide

Introduction

CAS No. :	1009298-59-2	MDL No. :	MFCD22628784
Formula :	C25H30N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUSFANSTBFGBAF-IRXDYDNUSA-N
M.W :	462.54	Pubchem ID :	25262792
Synonyms :	AZD2014	Chemical Name :	3-(2,4-Bis((S)-3-methylmorpholino)pyrido[2,3-d]pyrimidin-7-yl)-N-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	136.83
TPSA :	92.71 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0156 mg/ml ; 0.0000338 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.0196 mg/ml ; 0.0000424 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.41
Solubility :	0.000181 mg/ml ; 0.000000391 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.4

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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