N-(4-((2-Amino-6-methylpyrimidin-4-yl)amino)phenyl)-4-(quinolin-4-ylamino)benzamide

Introduction

CAS No. :	1020149-73-8	MDL No. :	MFCD27937047
Formula :	C27H23N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSYLKMKIVWJAAK-UHFFFAOYSA-N
M.W :	461.52	Pubchem ID :	24858111
Synonyms :	DNA Methyltransferase Inhibitor II	Chemical Name :	N-(4-((2-Amino-6-methylpyrimidin-4-yl)amino)phenyl)-4-(quinolin-4-ylamino)benzamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.04
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	140.0
TPSA :	117.85 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.78
Log Po/w (WLOGP) :	5.47
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.84
Solubility :	0.000663 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.99
Solubility :	0.0000476 mg/ml ; 0.000000103 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.5
Solubility :	0.0000000145 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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