2-(5-{[3-(4-Ethoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-6-oxo-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)phenyl acetate

ChemSpider ID: 3701944
Molecular Formula: C₃₁H₂₅N₅O₄S
Average mass: 563.626282 Da
Monoisotopic mass: 563.16272 Da
Systematic name

2-(5-{[3-(4-Ethoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-6-oxo-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)phenyl acetate
SMILES and InChIs

SMILES:

O=C(Oc6c(c1nn2C(=O)C(Sc2n1)=Cc4cn(nc4c3ccc(OCC)cc3C)c5ccccc5)cccc6)C Copied

Std. InChI:

InChI=1S/C31H25N5O4S/c1-4-39-23-14-15-24(19(2)16-23)28-21(18-35(33-28)22-10-6-5-7-11-22)17-27-30(38)36-31(41-27)32-29(34-36)25-12-8-9-13-26(25)40-20(3)37/h5-18H,4H2,1-3H3 Copied

Std. InChIKey:

KGUQCCAIVSPMPY-UHFFFAOYSA-N Copied
Cite this record
CSID:3701944, http://www.chemspider.com/Chemical-Structure.3701944.html (accessed 10:33, May 21, 2013) Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	7.085	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	7.09	ACD/LogD (pH 7.4):	7.09
ACD/BCF (pH 5.5):	142866.30	ACD/BCF (pH 7.4):	142866.30
ACD/KOC (pH 5.5):	170402.50	ACD/KOC (pH 7.4):	170402.50
#H bond acceptors:	9	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	126.43 Å²
Index of Refraction:	1.692	Molar Refractivity:	158.936 cm³
Molar Volume:	414.81 cm³	Polarizability:	63.007 10^-24cm³
Surface Tension:	54.4210014343262 dyne/cm	Density:	1.359 g/cm³
Flash Point:	420.579 °C	Enthalpy of Vaporization:	112.353 kJ/mol
Boiling Point:	771.816 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Publication or Magazine Article	Web-based Article (blog or commentary)
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Chemical Reactions	Chemical Safety Data
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Ligand/binding/crystal Structure Databases	Metabolic Pathways
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Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.52
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.28
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.05
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00

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2-(5-{[3-(4-Ethoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-6-oxo-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)phenyl acetate

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Std. InChI:

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2-(5-{[3-(4-Ethoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-6-oxo-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)phenyl acetate

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