3-((1H-Pyrrolo[2,3-b]pyridin-4-yl)oxy)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)pheny

Introduction

CAS No. :	1315355-93-1	MDL No. :	MFCD19443255
Formula :	C29H30F3N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMPGEBOIKULBCT-UHFFFAOYSA-N
M.W :	537.58	Pubchem ID :	53340664
Synonyms :		Chemical Name :	3-((1H-Pyrrolo[2,3-b]pyridin-4-yl)oxy)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.31
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	152.11
TPSA :	73.49 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.33
Log Po/w (XLOGP3) :	4.94
Log Po/w (WLOGP) :	6.12
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	5.61
Consensus Log Po/w :	4.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.09
Solubility :	0.000437 mg/ml ; 0.000000814 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.22
Solubility :	0.000323 mg/ml ; 0.000000602 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.72
Solubility :	0.000000103 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.59

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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