2-Amino-N-(4-(5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)acetamide

Introduction

CAS No. :	742112-33-0	MDL No. :	MFCD12912272
Formula :	C26H19F3N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YULUCECVQOCQFQ-UHFFFAOYSA-N
M.W :	460.45	Pubchem ID :	10027278
Synonyms :	AR-12;PDK1 inhibitor AR-12	Chemical Name :	2-Amino-N-(4-(5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.08
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	126.03
TPSA :	72.94 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	5.24
Log Po/w (WLOGP) :	6.72
Log Po/w (MLOGP) :	3.89
Log Po/w (SILICOS-IT) :	4.86
Consensus Log Po/w :	4.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.14
Solubility :	0.00033 mg/ml ; 0.000000718 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.52
Solubility :	0.000139 mg/ml ; 0.000000302 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.59
Solubility :	0.000000118 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.04

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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