N-(2-((5-Fluoro-2-((2-methoxy-4-morpholinophenyl)amino)pyrimidin-4-yl)amino)phenyl)methanesulfonamid

Introduction

CAS No. :	1191911-26-8	MDL No. :	MFCD28160475
Formula :	C22H25FN6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XXHHOTZUJIXPJX-UHFFFAOYSA-N
M.W :	488.54	Pubchem ID :	44252884
Synonyms :		Chemical Name :	N-(2-((5-Fluoro-2-((2-methoxy-4-morpholinophenyl)amino)pyrimidin-4-yl)amino)phenyl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.27
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	131.57
TPSA :	126.09 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.017 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00443 mg/ml ; 0.00000907 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.0000128 mg/ml ; 0.0000000262 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.76

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