(4-((4-Chloro-3-(trifluoromethyl)phenyl)sulfonyl)piperazin-1-yl)(4-(5-methyl-1H-pyrazol-1-yl)phenyl)

Introduction

CAS No. :	1007647-73-5	MDL No. :	MFCD09320899
Formula :	C22H20ClF3N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFYLTUDRXBNZFQ-UHFFFAOYSA-N
M.W :	512.93	Pubchem ID :	17555704
Synonyms :	A01;SMURF1 inhibitor A01	Chemical Name :	(4-((4-Chloro-3-(trifluoromethyl)phenyl)sulfonyl)piperazin-1-yl)(4-(5-methyl-1H-pyrazol-1-yl)phenyl)methanone

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.28
TPSA :	83.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	5.47
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.44
Solubility :	0.00187 mg/ml ; 0.00000364 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.00235 mg/ml ; 0.00000458 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.8
Solubility :	0.000082 mg/ml ; 0.00000016 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.11

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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