2-Fluoro-N-methyl-4-(7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl)benzamide

Introduction

CAS No. :	1029712-80-8	MDL No. :	MFCD18633285
Formula :	C23H17FN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIOLIMKSCNQPLV-UHFFFAOYSA-N
M.W :	412.42	Pubchem ID :	25145656
Synonyms :	INCB28060;INC280;NVP-INC280	Chemical Name :	2-Fluoro-N-methyl-4-(7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.09
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	113.93
TPSA :	85.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.0126 mg/ml ; 0.0000305 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.39
Solubility :	0.0169 mg/ml ; 0.0000409 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.66
Solubility :	0.0000009 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

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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