1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(6-(4-methylpiperazin-1-yl

Introduction

CAS No. :	1913252-04-6	MDL No. :	MFCD31619231
Formula :	C30H38N8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQTWDAYNGMMHLV-UHFFFAOYSA-N
M.W :	542.68	Pubchem ID :	121322599
Synonyms :	JQ-EZ-05	Chemical Name :	1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.43
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	165.54
TPSA :	112.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.36
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00467 mg/ml ; 0.0000086 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.31
Solubility :	0.00267 mg/ml ; 0.00000492 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.66
Solubility :	0.00000118 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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