N-(4-((6,7-Dimethoxyquinolin-4-yl)oxy)-3-fluorophenyl)-3-(4-fluorophenyl)-1-isopropyl-2,4-dioxo-1,2,

Introduction

CAS No. :	1437321-24-8	MDL No. :	MFCD28502441
Formula :	C31H26F2N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKCWHHYUMFGOPY-UHFFFAOYSA-N
M.W :	588.56	Pubchem ID :	71576419
Synonyms :	RXDX-106	Chemical Name :	N-(4-((6,7-Dimethoxyquinolin-4-yl)oxy)-3-fluorophenyl)-3-(4-fluorophenyl)-1-isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.16
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	156.11
TPSA :	113.68 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.74
Log Po/w (XLOGP3) :	4.73
Log Po/w (WLOGP) :	6.12
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	4.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.36
Solubility :	0.000259 mg/ml ; 0.00000044 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.85
Solubility :	0.0000838 mg/ml ; 0.000000142 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.76
Solubility :	0.000000102 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.88

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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