2-(Benzo[d]thiazol-2-yl)-2-(2-((2-(pyridin-3-yl)ethyl)amino)pyrimidin-4-yl)acetonitrile

Introduction

CAS No. :	345987-15-7	MDL No. :	MFCD07772196
Formula :	C20H16N6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCYPVQCPYKNSTG-UHFFFAOYSA-N
M.W :	372.45	Pubchem ID :	10109823
Synonyms :	JNK Inhibitor V;c-Jun N-terminal Kinase Inhibitor V	Chemical Name :	2-(Benzo[d]thiazol-2-yl)-2-(2-((2-(pyridin-3-yl)ethyl)amino)pyrimidin-4-yl)acetonitrile

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.15
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.61
TPSA :	115.62 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0148 mg/ml ; 0.0000397 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.00151 mg/ml ; 0.00000404 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.83
Solubility :	0.00000555 mg/ml ; 0.0000000149 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.55

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