5-((5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridi

Introduction

CAS No. :	1029044-16-3	MDL No. :	MFCD28900745
Formula :	C20H15ClF3N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGWRKYUXBBNENE-UHFFFAOYSA-N
M.W :	417.81	Pubchem ID :	25151352
Synonyms :	PLX-3397;​PLX3397	Chemical Name :	5-((5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.15
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.94
TPSA :	66.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	6.04
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	5.57
Consensus Log Po/w :	4.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00177 mg/ml ; 0.00000423 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.00114 mg/ml ; 0.00000272 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.47
Solubility :	0.000000142 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.89

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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