3-Chloro-N-((S)-1-(2-(dimethylamino)acetamido)-3-(4-(8-((S)-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-y

Introduction

CAS No. :	1088965-37-0	MDL No. :	MFCD16038931
Formula :	C32H38ClN5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHMXDBPHBVLYRC-OFVILXPXSA-N
M.W :	592.13	Pubchem ID :	46898058
Synonyms :	GSK923295A	Chemical Name :	3-Chloro-N-((S)-1-(2-(dimethylamino)acetamido)-3-(4-(8-((S)-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl)phenyl)propan-2-yl)-4-isopropoxybenzamide

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.34
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	164.9
TPSA :	108.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.87
Log Po/w (XLOGP3) :	5.02
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.12
Solubility :	0.000449 mg/ml ; 0.000000759 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.03
Solubility :	0.0000549 mg/ml ; 0.0000000928 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.24
Solubility :	0.000000338 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.84

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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