2-(5-Chloro-2-((3-(4-methylpiperazin-1-yl)propyl)amino)pyrimidin-4-yl)-N-cyclopropylbenzo[b]thiophen

Introduction

CAS No. :	946518-60-1	MDL No. :	MFCD28900676
Formula :	C24H32Cl4N6OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEXCRLAGBWKVPW-UHFFFAOYSA-N
M.W :	594.43	Pubchem ID :	68856073
Synonyms :	LY2409881;LY2409881 trihydrochloride	Chemical Name :	2-(5-Chloro-2-((3-(4-methylpiperazin-1-yl)propyl)amino)pyrimidin-4-yl)-N-cyclopropylbenzo[b]thiophene-4-carboxamide trihydrochloride

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.46
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	163.71
TPSA :	101.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.3
Log Po/w (WLOGP) :	5.34
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.21
Solubility :	0.0000368 mg/ml ; 0.0000000618 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.22
Solubility :	0.00000356 mg/ml ; 0.000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.6
Solubility :	0.0000148 mg/ml ; 0.0000000249 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.08

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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