(R)-5-((1-Acryloylpyrrolidin-3-yl)oxy)-6-ethyl-3-((4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)pheny

Introduction

CAS No. :	1448232-80-1	MDL No. :	MFCD30496701
Formula :	C30H42N8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKDCLUARMDUUKN-XMMPIXPASA-N
M.W :	562.71	Pubchem ID :	71667668
Synonyms :	ASP8273	Chemical Name :	(R)-5-((1-Acryloylpyrrolidin-3-yl)oxy)-6-ethyl-3-((4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)pyrazine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.53
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	174.19
TPSA :	120.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	2.07

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00552 mg/ml ; 0.00000981 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.00151 mg/ml ; 0.00000268 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00244 mg/ml ; 0.00000434 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.62

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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