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3-(Allylsulfanyl)-10-bromo-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

ChemSpider ID: 4922386
Molecular Formula: C₂₀H₁₄BrN₅O₅S
Average mass: 516.324707 Da
Monoisotopic mass: 514.989868 Da
Systematic name

3-(Allylsulfanyl)-10-bromo-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILES and InChIs

SMILES:

[O-][N+](=O)c1cc5OCOc5cc1C2Oc4nc(nnc4c3c(N2)ccc(Br)c3)SC\C=C Copied

Std. InChI:

InChI=1S/C20H14BrN5O5S/c1-2-5-32-20-23-19-17(24-25-20)11-6-10(21)3-4-13(11)22-18(31-19)12-7-15-16(30-9-29-15)8-14(12)26(27)28/h2-4,6-8,18,22H,1,5,9H2 Copied

Std. InChIKey:

RJAKXIGXHJQHRR-UHFFFAOYSA-N Copied
Cite this record
CSID:4922386, http://www.chemspider.com/Chemical-Structure.4922386.html (accessed 06:32, Jun 20, 2013) Copied

Names and Identifiers

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

ACD/LogP:	6.672	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	6.67	ACD/LogD (pH 7.4):	6.67
ACD/BCF (pH 5.5):	69315.95	ACD/BCF (pH 7.4):	69317.63
ACD/KOC (pH 5.5):	101542.10	ACD/KOC (pH 7.4):	101544.60
#H bond acceptors:	10	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	149.51 Å²
Index of Refraction:	1.758	Molar Refractivity:	118.999 cm³
Molar Volume:	289.623 cm³	Polarizability:	47.175 10^-24cm³
Surface Tension:	96.2990036010742 dyne/cm	Density:	1.783 g/cm³
Flash Point:	389.7 °C	Enthalpy of Vaporization:	105.293 kJ/mol
Boiling Point:	720.757 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Patents	Personal Collections
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
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
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	0.08
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.06
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
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	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
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	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	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	Thrombin	1ba8	0.00

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3-(Allylsulfanyl)-10-bromo-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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3-(Allylsulfanyl)-10-bromo-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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