4,4,4-Trifluoro-N-((S)-1-(((S)-5-(2-hydroxyethyl)-6-oxo-6,7-dihydro-5H-benzo[d]pyrido[2,3-b]azepin-7

Introduction

CAS No. :	1421438-81-4	MDL No. :	MFCD26142650
Formula :	C22H23F3N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCBAQKQAINQRFW-UGSOOPFHSA-N
M.W :	464.44	Pubchem ID :	71236992
Synonyms :	LY3039478	Chemical Name :	4,4,4-Trifluoro-N-((S)-1-(((S)-5-(2-hydroxyethyl)-6-oxo-6,7-dihydro-5H-benzo[d]pyrido[2,3-b]azepin-7-yl)amino)-1-oxopropan-2-yl)butanamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	115.68
TPSA :	111.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.17 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0881 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.32
Solubility :	0.000225 mg/ml ; 0.000000484 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.35

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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