4-((5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl)amino)benzenesulfonamide

Introduction

CAS No. :	443797-96-4	MDL No. :	MFCD11100270
Formula :	C15H12F2N6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDKUVYLMPJIGKA-UHFFFAOYSA-N
M.W :	394.36	Pubchem ID :	5330790
Synonyms :	Aurora A Inhibitor I;Aurora Kinase/CDK Inhibitor	Chemical Name :	4-((5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl)amino)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.05
TPSA :	154.37 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0467 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (Ali) :	-5.27
Solubility :	0.0021 mg/ml ; 0.00000533 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00677 mg/ml ; 0.0000172 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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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