N-(3-((2-((4-(4-Methylpiperazin-1-yl)phenyl)amino)furo[3,2-d]pyrimidin-4-yl)oxy)phenyl)acrylamide

Introduction

CAS No. :	1353552-97-2	MDL No. :	MFCD31729279
Formula :	C26H26N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZMJNVRJMFMYQS-UHFFFAOYSA-N
M.W :	470.52	Pubchem ID :	56644522
Synonyms :	HM71224;LY3337641	Chemical Name :	N-(3-((2-((4-(4-Methylpiperazin-1-yl)phenyl)amino)furo[3,2-d]pyrimidin-4-yl)oxy)phenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.19
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	142.77
TPSA :	95.76 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.86
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.0025 mg/ml ; 0.00000531 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.85
Solubility :	0.000668 mg/ml ; 0.00000142 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.84
Solubility :	0.00000683 mg/ml ; 0.0000000145 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.09

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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