N-Methyl-N-(3-(((2-((2-oxoindolin-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)pyridin

Introduction

CAS No. :	939791-38-5	MDL No. :	MFCD14105612
Formula :	C27H26F3N7O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKLWTLXTOVZFAE-UHFFFAOYSA-N
M.W :	665.66	Pubchem ID :	16118986
Synonyms :	VS-6062 besylate;PF-562271 (besylate);PF-00562271 Besylate	Chemical Name :	N-Methyl-N-(3-(((2-((2-oxoindolin-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)pyridin-2-yl)methanesulfonamide benzenesulfonate

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.19
Num. rotatable bonds :	9
Num. H-bond acceptors :	12.0
Num. H-bond donors :	4.0
Molar Refractivity :	162.93
TPSA :	200.34 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	6.47
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	2.99

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-5.48
Solubility :	0.00223 mg/ml ; 0.00000335 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.57
Solubility :	0.000179 mg/ml ; 0.000000269 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.05
Solubility :	0.00000593 mg/ml ; 0.0000000089 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.24

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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