N-(3-((4-((3-(Trifluoromethyl)phenyl)amino)pyrimidin-2-yl)amino)phenyl)cyclopropanecarboxamide

Introduction

CAS No. :	879127-16-9	MDL No. :	MFCD09265250
Formula :	C21H18F3N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDTDWGQDFJPTPD-UHFFFAOYSA-N
M.W :	413.40	Pubchem ID :	9549303
Synonyms :	Aurora Kinase Inhibitor III	Chemical Name :	N-(3-((4-((3-(Trifluoromethyl)phenyl)amino)pyrimidin-2-yl)amino)phenyl)cyclopropanecarboxamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	107.93
TPSA :	78.94 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	6.23
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00303 mg/ml ; 0.00000733 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.85
Solubility :	0.000587 mg/ml ; 0.00000142 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.19
Solubility :	0.00000269 mg/ml ; 0.0000000065 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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