N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)benzamide

Introduction

CAS No. :	1056634-68-4	MDL No. :	MFCD16038899
Formula :	C23H22N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVHNDZWQTBEVRY-UHFFFAOYSA-N
M.W :	414.46	Pubchem ID :	25062766
Synonyms :	CYT387;LM-1149 ;CYT11387	Chemical Name :	N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.29
TPSA :	103.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.043 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.0179 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.33
Solubility :	0.0000196 mg/ml ; 0.0000000473 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

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

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