3-Methoxy-N-(1-methylpiperidin-4-yl)-4-((4-((3-oxo-2,3-dihydro-1H-inden-4-yl)oxy)-5-(trifluoromethyl

Introduction

CAS No. :	1227948-02-8	MDL No. :	MFCD32062817
Formula :	C28H28F3N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUSSZSMDFABHLI-UHFFFAOYSA-N
M.W :	555.55	Pubchem ID :	58522530
Synonyms :		Chemical Name :	3-Methoxy-N-(1-methylpiperidin-4-yl)-4-((4-((3-oxo-2,3-dihydro-1H-inden-4-yl)oxy)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.36
Num. rotatable bonds :	9
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	144.36
TPSA :	105.68 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	4.41
Log Po/w (WLOGP) :	5.76
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	4.43
Consensus Log Po/w :	4.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.8
Solubility :	0.000877 mg/ml ; 0.00000158 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.35
Solubility :	0.00025 mg/ml ; 0.00000045 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.85
Solubility :	0.000000787 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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