N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(trans-4-((2-methoxyethyl)(methyl)ami

Introduction

CAS No. :	1598383-40-4	MDL No. :	MFCD28964159
Formula :	C35H51N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQFINGFCBFHOPE-UHFFFAOYSA-N
M.W :	605.81	Pubchem ID :	73670548
Synonyms :		Chemical Name :	N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(trans-4-((2-methoxyethyl)(methyl)amino)cyclohexyl)amino)-2-methyl-5-(3-morpholinoprop-1-yn-1-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.6
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	181.34
TPSA :	90.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.84
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	5.91
Consensus Log Po/w :	4.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00256 mg/ml ; 0.00000422 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.35
Solubility :	0.00273 mg/ml ; 0.00000451 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.38
Solubility :	0.00000255 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.72

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

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