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7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

ChemSpider ID: 3895069
Molecular Formula: C₂₅H₂₁BrN₂O₆S
Average mass: 557.413025 Da
Monoisotopic mass: 556.030334 Da
Systematic name

7-Bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILES and InChIs

SMILES:

Brc1cc2C(=O)\C5=C(/Oc2cc1)C(=O)N(c3nc(c(s3)C)C)C5c4cc(OC)c(OC)c(OC)c4 Copied

Std. InChI:

InChI=1S/C25H21BrN2O6S/c1-11-12(2)35-25(27-11)28-20(13-8-17(31-3)22(33-5)18(9-13)32-4)19-21(29)15-10-14(26)6-7-16(15)34-23(19)24(28)30/h6-10,20H,1-5H3 Copied

Std. InChIKey:

WVQKDZWVKLBJIQ-UHFFFAOYSA-N Copied
Cite this record
CSID:3895069, http://www.chemspider.com/Chemical-Structure.3895069.html (accessed 14:00, Jun 19, 2013) Copied

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Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental LogP:
  
  4.556 Vitas-M STL042233

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

ACD/LogP:	3.625	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	3.62	ACD/LogD (pH 7.4):	3.63
ACD/BCF (pH 5.5):	328.61	ACD/BCF (pH 7.4):	334.87
ACD/KOC (pH 5.5):	2191.24	ACD/KOC (pH 7.4):	2232.98
#H bond acceptors:	8	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	115.43 Å²
Index of Refraction:	1.693	Molar Refractivity:	132.526 cm³
Molar Volume:	345.73 cm³	Polarizability:	52.537 10^-24cm³
Surface Tension:	72.7949981689453 dyne/cm	Density:	1.612 g/cm³
Flash Point:	355.714 °C	Enthalpy of Vaporization:	97.732 kJ/mol
Boiling Point:	664.562 °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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NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
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Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.52
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Serine Proteases	FXa, factor Xa	1f0r	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
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	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
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	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
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Serine Proteases	Trypsin	1bju	0.00

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7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

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7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

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