3-(4-(Dimethylamino)but-2-enamido)-N-(4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide

Introduction

CAS No. :	1408064-71-0	MDL No. :	MFCD25976765
Formula :	C28H27N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RADRIIWGHYFWPP-WEVVVXLNSA-N
M.W :	493.56	Pubchem ID :	57340685
Synonyms :	JNK inhibitor;JNK Inhibitor VII;c-Jun N-terminal Kinase Inhibitor VII	Chemical Name :	3-(4-(Dimethylamino)but-2-enamido)-N-(4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.11
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	144.98
TPSA :	112.14 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0145 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.0
Solubility :	0.00495 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.32
Solubility :	0.000000237 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.71

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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