6-((3-(Dimethylcarbamoyl)phenyl)sulfonyl)-4-((3-methoxyphenyl)amino)-8-methylquinoline-3-carboxamide

Introduction

CAS No. :	801312-28-7	MDL No. :	MFCD18206923
Formula :	C27H26N4O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFHROPTYMMSOLG-UHFFFAOYSA-N
M.W :	518.58	Pubchem ID :	9827968
Synonyms :		Chemical Name :	6-((3-(Dimethylcarbamoyl)phenyl)sulfonyl)-4-((3-methoxyphenyl)amino)-8-methylquinoline-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.15
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	140.68
TPSA :	140.07 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.00243 mg/ml ; 0.00000468 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.38
Solubility :	0.000214 mg/ml ; 0.000000413 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.68
Solubility :	0.00000109 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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