N-(3-Fluoro-4-((2-(5-(((2-methoxyethyl)amino)methyl)pyridin-2-yl)thieno[3,2-b]pyridin-7-yl)oxy)pheny

Introduction

CAS No. :	1123837-84-2	MDL No. :	MFCD28502181
Formula :	C33H29F2N5O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLAVZAAODLTUSW-UHFFFAOYSA-N
M.W :	629.68	Pubchem ID :	25212148
Synonyms :	MGCD516;MG-516	Chemical Name :	N-(3-Fluoro-4-((2-(5-(((2-methoxyethyl)amino)methyl)pyridin-2-yl)thieno[3,2-b]pyridin-7-yl)oxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.21
Num. rotatable bonds :	14
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	167.94
TPSA :	142.71 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.06
Log Po/w (XLOGP3) :	5.17
Log Po/w (WLOGP) :	6.77
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	7.24
Consensus Log Po/w :	5.4

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.52
Solubility :	0.00019 mg/ml ; 0.000000301 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.91
Solubility :	0.00000769 mg/ml ; 0.0000000122 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.32
Solubility :	0.0000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.38

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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