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Ethyl 4-{[(2-{[(1,6-dibromo-2-naphthyl)oxy]acetyl}hydrazino)carbonothioyl]amino}-4-oxobutanoate

ChemSpider ID: 3699244
Molecular Formula: C₁₉H₁₉Br₂N₃O₅S
Monoisotopic mass: 558.941223 Da
Systematic name

Ethyl 4-{[(2-{[(1,6-dibromo-2-naphthyl)oxy]acetyl}hydrazino)carbonothioyl]amino}-4-oxobutanoate
SMILES and InChIs

SMILES:

O=C(OCC)CCC(=O)NC(=S)NNC(=O)COc1ccc2c(c1Br)ccc(Br)c2 Copied

Std. InChI:

InChI=1S/C19H19Br2N3O5S/c1-2-28-17(27)8-7-15(25)22-19(30)24-23-16(26)10-29-14-6-3-11-9-12(20)4-5-13(11)18(14)21/h3-6,9H,2,7-8,10H2,1H3,(H,23,26)(H2,22,24,25,30) Copied

Std. InChIKey:

OXXSFMLOHSXRRY-UHFFFAOYSA-N Copied

Names and Identifiers

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Data supplied by datasources and users.

miscellaneous

Symptoms: butanoic acid, 4-[[[2-[[(1,6-dibromo-2-naphthalenyl)oxy]acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, ethyl ester

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

ACD/LogP:	3.405	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	3.39	ACD/LogD (pH 7.4):	2.90
ACD/BCF (pH 5.5):	221.55	ACD/BCF (pH 7.4):	70.72
ACD/KOC (pH 5.5):	1648.23	ACD/KOC (pH 7.4):	526.11
#H bond acceptors:	8	#H bond donors:	3
#Freely Rotating Bonds:	9	Polar Surface Area:	137.85 Å²
Index of Refraction:	1.641	Molar Refractivity:	123.125 cm³
Molar Volume:	341.133 cm³	Polarizability:	48.811 10^-24cm³
Surface Tension:	60.7360000610352 dyne/cm	Density:	1.645 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
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Ligand/binding/crystal Structure Databases	Metabolic Pathways
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NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

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

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Ethyl 4-{[(2-{[(1,6-dibromo-2-naphthyl)oxy]acetyl}hydrazino)carbonothioyl]amino}-4-oxobutanoate

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Ethyl 4-{[(2-{[(1,6-dibromo-2-naphthyl)oxy]acetyl}hydrazino)carbonothioyl]amino}-4-oxobutanoate

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