5-(2-Ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,

Introduction

CAS No. :	1308285-21-3	MDL No. :	MFCD09753069
Formula :	C23H34N6O7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEWNUXJEVSROFW-UHFFFAOYSA-N
M.W :	570.68	Pubchem ID :	135425271
Synonyms :	UK-92480 Mesylate	Chemical Name :	5-(2-Ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one methanesulfonate

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.52
Num. rotatable bonds :	7
Num. H-bond acceptors :	11.0
Num. H-bond donors :	2.0
Molar Refractivity :	152.01
TPSA :	184.55 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	-1.69
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	4.1 mg/ml ; 0.00718 mol/l
Class :	Soluble
Log S (Ali) :	-1.67
Solubility :	12.1 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.83
Solubility :	0.000852 mg/ml ; 0.00000149 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.33

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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