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

Introduction

CAS No. :	1410880-22-6	MDL No. :	MFCD22124890
Formula :	C29H29N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJFCSAPFHAXMSF-UXBLZVDNSA-N
M.W :	507.59	Pubchem ID :	57340686
Synonyms :	JNK Inhibitor XVI;c-Jun N-terminal Kinase Inhibitor XVI	Chemical Name :	3-(4-(Dimethylamino)but-2-enamido)-N-(3-methyl-4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.14
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	149.95
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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.83
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.83
Solubility :	0.00746 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00216 mg/ml ; 0.00000425 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.69
Solubility :	0.000000104 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.83

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:

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