4-(((5-Bromo-2-((3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)methyl

Introduction

CAS No. :	2361659-62-1	MDL No. :	MFCD32062739
Formula :	C17H17BrF3N7O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFPHMUIGESPOTK-UHFFFAOYSA-N
M.W :	520.33	Pubchem ID :	137553174
Synonyms :		Chemical Name :	4-(((5-Bromo-2-((3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)methyl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	111.07
TPSA :	136.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	5.31
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00882 mg/ml ; 0.0000169 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.42
Solubility :	0.00197 mg/ml ; 0.0000038 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.1
Solubility :	0.000041 mg/ml ; 0.0000000789 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

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