(R)-N-(4-(3-Aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide

Introduction

CAS No. :	1196541-47-5	MDL No. :	MFCD29048675
Formula :	C16H20BrN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAZRWWGASYWYGB-SNVBAGLBSA-N
M.W :	378.27	Pubchem ID :	46917793
Synonyms :	ARRY-575;RG7741	Chemical Name :	(R)-N-(4-(3-Aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	97.76
TPSA :	87.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.319 mg/ml ; 0.000843 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.599 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.0138 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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