(S)-2-(2-(Benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(me

Introduction

CAS No. :	1025967-78-5	MDL No. :	MFCD28502439
Formula :	C29H24Cl2N2O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFOZKMSJYSPYLN-QHCPKHFHSA-N
M.W :	615.48	Pubchem ID :	11965427
Synonyms :	SAR 1118;SHP-606	Chemical Name :	(S)-2-(2-(Benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.21
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	157.35
TPSA :	142.37 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	5.32
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	4.99
Consensus Log Po/w :	4.18

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.38
Solubility :	0.000255 mg/ml ; 0.000000414 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.39
Solubility :	0.0000252 mg/ml ; 0.000000041 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.48
Solubility :	0.000000201 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.31

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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