N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide xhydrochlo

Introduction

CAS No. :	1001645-58-4	MDL No. :	MFCD18074509
Formula :	C25H23N7OS.xHCl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTGRRMPPXCRRIM-UHFFFAOYSA-N
M.W :	506.02 (monohydrochloride basis)	Pubchem ID :	25232708
Synonyms :	SRT1720;SIRT-1933;CAY10559;SRT 1720 (hydrochloride);SRT1720 HCl	Chemical Name :	N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide xhydrochloride

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	148.39
TPSA :	115.69 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.61
Solubility :	0.00125 mg/ml ; 0.00000246 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.13
Solubility :	0.000374 mg/ml ; 0.000000739 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.08
Solubility :	0.00000424 mg/ml ; 0.0000000084 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.81

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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