(E)-4-(5-(2-(4-(2-Chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)vinyl)-1,3,

Introduction

CAS No. :	1380672-07-0	MDL No. :	MFCD28167833
Formula :	C25H16ClN7O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIWVLHPKZNBSBE-OUKQBFOZSA-N
M.W :	529.96	Pubchem ID :	67960134
Synonyms :	Tankyrase 1/2 Inhibitor VI	Chemical Name :	(E)-4-(5-(2-(4-(2-Chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)vinyl)-1,3,4-oxadiazol-2-yl)benzonitrile

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.04
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	136.07
TPSA :	148.83 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	5.34
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.26
Solubility :	0.0029 mg/ml ; 0.00000547 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.00063 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.09
Solubility :	0.000000428 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.13

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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