(S)-1-(sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-

Introduction

CAS No. :	1346574-57-9	MDL No. :	MFCD23381067
Formula :	C31H38N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKSFKBQGSFSOSM-QFIPXVFZSA-N
M.W :	526.67	Pubchem ID :	68210102
Synonyms :	GSK2816126A;GSK2816126	Chemical Name :	(S)-1-(sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.39
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	165.21
TPSA :	95.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.15
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	5.79
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00206 mg/ml ; 0.00000391 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.00147 mg/ml ; 0.0000028 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.74
Solubility :	0.0000000965 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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