4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2

Introduction

CAS No. :	923288-90-8	MDL No. :	MFCD18251359
Formula :	C28H25ClF3N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCBPQSYLYYBPDW-UHFFFAOYSA-N
M.W :	583.99	Pubchem ID :	16757572
Synonyms :	AMN107 monohydrochloride monohydrate;Nilotinib (hydrochloride hydrate);AMN-107 hydrochloride monohydrate;Tasigna;Nilotinib hydrochloride monohydrate	Chemical Name :	4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide hydrochloride hydrate

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	29
Fraction Csp3 :	0.11
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	151.09
TPSA :	106.85 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.23
Log Po/w (WLOGP) :	8.05
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	4.83
Consensus Log Po/w :	4.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.75
Solubility :	0.000104 mg/ml ; 0.000000177 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.22
Solubility :	0.000035 mg/ml ; 0.0000000599 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.86
Solubility :	0.000000008 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.0

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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