(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]d

Introduction

CAS No. :	209986-17-4	MDL No. :	MFCD04974531
Formula :	C27H24F2N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNGZXGGOCLZBFB-IVCQMTBJSA-N
M.W :	490.50	Pubchem ID :	11306390
Synonyms :	γ-Secretase-IN-1;γ-Secretase Inhibitor XXI;ɣ-secretase inhibitor XXI;GSI-XXI	Chemical Name :	(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)propanamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	137.38
TPSA :	90.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00515 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.17
Solubility :	0.00328 mg/ml ; 0.00000669 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.91
Solubility :	0.000000605 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.78

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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