N-(2-Methyl-5-((methylamino)methyl)phenyl)-4-((4-phenylquinazolin-2-yl)amino)benzamide

Introduction

CAS No. :	1059734-66-5	MDL No. :	MFCD25976660
Formula :	C30H27N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLRRGBHZCJLIEL-UHFFFAOYSA-N
M.W :	473.57	Pubchem ID :	57662985
Synonyms :	XL-139	Chemical Name :	N-(2-Methyl-5-((methylamino)methyl)phenyl)-4-((4-phenylquinazolin-2-yl)amino)benzamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.1
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	146.27
TPSA :	78.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.16
Log Po/w (XLOGP3) :	5.71
Log Po/w (WLOGP) :	5.98
Log Po/w (MLOGP) :	4.03
Log Po/w (SILICOS-IT) :	5.51
Consensus Log Po/w :	5.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.42
Solubility :	0.00018 mg/ml ; 0.000000379 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.13
Solubility :	0.0000348 mg/ml ; 0.0000000734 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.01
Solubility :	0.0000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.37

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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