6'-Amino-N-[2-(morpholin-4-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]-[2,3'-bipyridine]-6-carboxamide

Introduction

CAS No. :	1801343-74-7	MDL No. :	MFCD31619276
Formula :	C21H19N7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWIMETUXCNDSLE-UHFFFAOYSA-N
M.W :	417.42	Pubchem ID :	118224238
Synonyms :	CA-4948;IRAK4-IN-2	Chemical Name :	6'-Amino-N-[2-(morpholin-4-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]-[2,3'-bipyridine]-6-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	117.18
TPSA :	132.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.128 mg/ml ; 0.000307 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0612 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.57
Solubility :	0.000114 mg/ml ; 0.000000272 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.7

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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