6-(1-Methyl-1H-pyrazol-4-yl)-1-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl)sulfonyl)-1H

Introduction

CAS No. :	1642581-63-2	MDL No. :	MFCD31693844
Formula :	C21H17N9O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYBLECYFLJXEJX-UHFFFAOYSA-N
M.W :	459.48	Pubchem ID :	117797905
Synonyms :	Gumarontinib;SCC244	Chemical Name :	6-(1-Methyl-1H-pyrazol-4-yl)-1-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl)sulfonyl)-1H-pyrazolo[4,3-b]pyridine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.31
TPSA :	126.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0274 mg/ml ; 0.0000596 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.13
Solubility :	0.034 mg/ml ; 0.000074 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.00132 mg/ml ; 0.00000286 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.79

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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