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1-[10-Bromo-6-(5-bromo-2-furyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone

ChemSpider ID: 4922937
Molecular Formula: C₁₇H₁₂Br₂N₄O₃S
Average mass: 512.175171 Da
Monoisotopic mass: 509.899658 Da
Systematic name

1-[10-Bromo-6-(5-bromo-2-furyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone
SMILES and InChIs

SMILES:

Brc1oc(cc1)C2Oc4nc(nnc4c3c(N2C(=O)C)ccc(Br)c3)SC Copied

Std. InChI:

InChI=1S/C17H12Br2N4O3S/c1-8(24)23-11-4-3-9(18)7-10(11)14-15(20-17(27-2)22-21-14)26-16(23)12-5-6-13(19)25-12/h3-7,16H,1-2H3 Copied

Std. InChIKey:

XFAXFSMWBAWVAO-UHFFFAOYSA-N Copied
Cite this record
CSID:4922937, http://www.chemspider.com/Chemical-Structure.4922937.html (accessed 20:50, May 23, 2013) Copied

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Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental LogP:
  
  4.432 Vitas-M

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

ACD/LogP:	7.361	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	7.36	ACD/LogD (pH 7.4):	7.36
ACD/BCF (pH 5.5):	231322.90	ACD/BCF (pH 7.4):	231346.30
ACD/KOC (pH 5.5):	240586.00	ACD/KOC (pH 7.4):	240610.30
#H bond acceptors:	7	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	106.65 Å²
Index of Refraction:	1.745	Molar Refractivity:	107.686 cm³
Molar Volume:	265.735 cm³	Polarizability:	42.69 10^-24cm³
Surface Tension:	91.9589996337891 dyne/cm	Density:	1.927 g/cm³
Flash Point:	408.484 °C	Enthalpy of Vaporization:	109.566 kJ/mol
Boiling Point:	751.817 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Publication or Magazine Article	Web-based Article (blog or commentary)
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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)
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Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.40
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.05
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	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	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
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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1-[10-Bromo-6-(5-bromo-2-furyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone

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1-[10-Bromo-6-(5-bromo-2-furyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone

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