N-(5-(3,5-Difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-((tetrahydro-2H-pyran-4-yl)a

Introduction

CAS No. :	1108743-60-7	MDL No. :	MFCD28129099
Formula :	C31H34F2N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HAYYBYPASCDWEQ-UHFFFAOYSA-N
M.W :	560.64	Pubchem ID :	25141092
Synonyms :	NMS-E628;RXDX-101	Chemical Name :	N-(5-(3,5-Difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-((tetrahydro-2H-pyran-4-yl)amino)benzamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.35
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	163.44
TPSA :	85.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	5.72
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	5.12
Consensus Log Po/w :	4.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.77
Solubility :	0.0000951 mg/ml ; 0.00000017 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.28
Solubility :	0.0000292 mg/ml ; 0.0000000521 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.78
Solubility :	0.0000000939 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.06

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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