1-(4-(4-(Dimethylamino)piperidine-1-carbonyl)phenyl)-3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)pheny

Introduction

CAS No. :	1197160-78-3	MDL No. :	MFCD16875679
Formula :	C32H41N9O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWZAEMINVBZMHQ-UHFFFAOYSA-N
M.W :	615.73	Pubchem ID :	44516953
Synonyms :	PKI-587;PF-05212384;PF5212384;PK-1587	Chemical Name :	1-(4-(4-(Dimethylamino)piperidine-1-carbonyl)phenyl)-3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.47
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	182.07
TPSA :	128.29 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) :	-8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.38
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	2.17

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00936 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.0108 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.97
Solubility :	0.0000663 mg/ml ; 0.000000108 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.65

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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