N-Methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimid

Introduction

CAS No. :	1073154-85-4	MDL No. :	MFCD25977806
Formula :	C20H21F3N8O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWLMVFUGMHIOAA-UHFFFAOYSA-N
M.W :	510.49	Pubchem ID :	25117126
Synonyms :	VS-6063;PF-04554878	Chemical Name :	N-Methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.13
TPSA :	150.48 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.84

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.121 mg/ml ; 0.000236 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0326 mg/ml ; 0.0000638 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.0000137 mg/ml ; 0.0000000269 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.71

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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