5-(4-((4-(4-(Oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)-2-((tetrahydro-2H-pyran-4-

Introduction

CAS No. :	1893397-65-3	MDL No. :	MFCD32067990
Formula :	C28H31N7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYQFLAQHGHBIFA-UHFFFAOYSA-N
M.W :	513.59	Pubchem ID :	118979674
Synonyms :	compound 1	Chemical Name :	5-(4-((4-(4-(Oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	149.06
TPSA :	108.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.33
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00579 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.18
Solubility :	0.00336 mg/ml ; 0.00000653 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.02
Solubility :	0.0000493 mg/ml ; 0.0000000959 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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