2-(4-Methyl-1,4-diazepan-1-yl)-N-((5-methylpyrazin-2-yl)methyl)-5-oxo-5H-benzo[4,5]thiazolo[3,2-a][1

Introduction

CAS No. :	1138549-36-6	MDL No. :	MFCD21609261
Formula :	C27H27N7O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGPBJCHFROADCK-UHFFFAOYSA-N
M.W :	513.61	Pubchem ID :	25257557
Synonyms :	Pidnarulex	Chemical Name :	2-(4-Methyl-1,4-diazepan-1-yl)-N-((5-methylpyrazin-2-yl)methyl)-5-oxo-5H-benzo[4,5]thiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	153.46
TPSA :	123.97 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00287 mg/ml ; 0.00000559 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.00126 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.85
Solubility :	0.00000727 mg/ml ; 0.0000000142 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.9

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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