N-(4-(N-(3-((3,5-Dimethoxyphenyl)amino)quinoxalin-2-yl)sulfamoyl)phenyl)-3-methoxy-4-methylbenzamide

Introduction

CAS No. :	1349796-36-6	MDL No. :	MFCD18252649
Formula :	C31H29N5O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJSSPYJVWLTYHG-UHFFFAOYSA-N
M.W :	599.66	Pubchem ID :	49867926
Synonyms :	XL147 analog 2;SAR245409;SAR245409-Analog;XL765-Analog;Voxtalisib-Analog;Voxtalisib Analogue;XL-147 derivative 1	Chemical Name :	N-(4-(N-(3-((3,5-Dimethoxyphenyl)amino)quinoxalin-2-yl)sulfamoyl)phenyl)-3-methoxy-4-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.13
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	164.85
TPSA :	149.15 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	5.05
Log Po/w (WLOGP) :	6.46
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.5
Solubility :	0.000192 mg/ml ; 0.00000032 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.92
Solubility :	0.00000715 mg/ml ; 0.0000000119 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.38
Solubility :	0.0000000025 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.25

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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