N-((S)-1-(4-((S)-2-(2,4-dichlorophenylsulfonamido)-3-hydroxypropanoyl)piperazin-1-yl)-4-methyl-1-oxo

Introduction

CAS No. :	942206-85-1	MDL No. :	MFCD12912413
Formula :	C28H32Cl2N4O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVYQPSHHYIAUFO-VXKWHMMOSA-N
M.W :	655.61	Pubchem ID :	23630211
Synonyms :	GSK101	Chemical Name :	N-((S)-1-(4-((S)-2-(2,4-dichlorophenylsulfonamido)-3-hydroxypropanoyl)piperazin-1-yl)-4-methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.39
Num. rotatable bonds :	13
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	171.01
TPSA :	172.74 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.23
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.68

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.06
Solubility :	0.000566 mg/ml ; 0.000000863 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.71
Solubility :	0.0000127 mg/ml ; 0.0000000193 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.52
Solubility :	0.0000196 mg/ml ; 0.0000000299 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.9

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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