N-(3-Fluoro-4-((1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl)oxy)phenyl)-1-(4-fluorophenyl)-6-methyl

Introduction

CAS No. :	1206799-15-6	MDL No. :	MFCD23160048
Formula :	C30H22F2N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHADVLVFMKEIIP-UHFFFAOYSA-N
M.W :	552.53	Pubchem ID :	44603533
Synonyms :	LY2801653	Chemical Name :	N-(3-Fluoro-4-((1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl)oxy)phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	32
Fraction Csp3 :	0.07
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	149.79
TPSA :	106.83 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	4.66
Log Po/w (WLOGP) :	6.4
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	5.1
Consensus Log Po/w :	4.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.32
Solubility :	0.000266 mg/ml ; 0.000000482 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.63
Solubility :	0.000129 mg/ml ; 0.000000234 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.53
Solubility :	0.0000000162 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.71

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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