N-(2-(4-((3-Chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethyl

Introduction

CAS No. :	871026-44-7	MDL No. :	MFCD22124520
Formula :	C26H25ClF3N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
M.W :	547.96	Pubchem ID :	11620908
Synonyms :		Chemical Name :	N-(2-(4-((3-Chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethyl)-3-hydroxy-3-methylbutanamide

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.27
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	137.91
TPSA :	101.3 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	7.07
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	4.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.00111 mg/ml ; 0.00000203 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.24
Solubility :	0.000312 mg/ml ; 0.00000057 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.27
Solubility :	0.000000294 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.71

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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