(S)-7-(5-Methylfuran-2-yl)-3-((6-(((tetrahydrofuran-3-yl)oxy)methyl)pyridin-2-yl)methyl)-3H-[1,2,3]t

Introduction

CAS No. :	1202402-40-1	MDL No. :	MFCD31540410
Formula :	C20H21N7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KURQKNMKCGYWRJ-HNNXBMFYSA-N
M.W :	407.43	Pubchem ID :	44537963
Synonyms :	CPI-444;V81444	Chemical Name :	(S)-7-(5-Methylfuran-2-yl)-3-((6-(((tetrahydrofuran-3-yl)oxy)methyl)pyridin-2-yl)methyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.98
TPSA :	127.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.414 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.331 mg/ml ; 0.000813 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.96
Solubility :	0.00045 mg/ml ; 0.0000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.24

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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