N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide

Introduction

CAS No. :	152459-94-4	MDL No. :	MFCD00945675
Formula :	C23H19N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOEJSOXEHKCNAE-UHFFFAOYSA-N
M.W :	381.43	Pubchem ID :	9864718
Synonyms :		Chemical Name :	N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.99
TPSA :	79.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	4.65
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00527 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00218 mg/ml ; 0.00000572 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.21
Solubility :	0.000000236 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.02

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine