8-(4-(1-Aminocyclobutyl)phenyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one dihydroch

Introduction

CAS No. :	1032350-13-2	MDL No. :	MFCD14584463
Formula :	C25H23Cl2N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	480.39	Pubchem ID :	-
Synonyms :	MK-2206 (2HCl);MK-2206 (hydrochloride);MK-2206 dihydrochloride	Chemical Name :	8-(4-(1-Aminocyclobutyl)phenyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one dihydrochloride

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.16
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	135.78
TPSA :	89.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.59
Log Po/w (WLOGP) :	5.74
Log Po/w (MLOGP) :	4.46
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.07
Solubility :	0.000406 mg/ml ; 0.000000846 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.18
Solubility :	0.000314 mg/ml ; 0.000000654 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.61
Solubility :	0.00000117 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.27

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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