(S)-N-(2-(Dimethylamino)-1-phenylethyl)-6,6-dimethyl-3-((2-methylthieno[3,2-d]pyrimidin-4-yl)amino)-

Introduction

CAS No. :	898044-15-0	MDL No. :	MFCD18633226
Formula :	C25H30N8OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYCPARAPKDAOEN-LJQANCHMSA-N
M.W :	490.62	Pubchem ID :	25227462
Synonyms :	PF-03758309;PF-309	Chemical Name :	(S)-N-(2-(Dimethylamino)-1-phenylethyl)-6,6-dimethyl-3-((2-methylthieno[3,2-d]pyrimidin-4-yl)amino)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	143.01
TPSA :	130.31 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00914 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.5
Solubility :	0.00154 mg/ml ; 0.00000313 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.96
Solubility :	0.00000543 mg/ml ; 0.0000000111 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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