2-[(3-Chloro-4-methoxyphenyl)amino]-2-oxoethyl 2-(1-{2-[(3-chloro-4-methoxyphenyl)amino]-2-oxoethoxy}-1-oxo-3-phenyl-2-propanyl)-1,3-dioxo-5-isoindolinecarboxylate

ChemSpider ID: 2862881
Molecular Formula: C₃₆H₂₉Cl₂N₃O₁₀
Average mass: 734.535583 Da
Monoisotopic mass: 733.122986 Da
Systematic name

2-[(3-Chloro-4-methoxyphenyl)amino]-2-oxoethyl 2-(1-{2-[(3-chloro-4-methoxyphenyl)amino]-2-oxoethoxy}-1-oxo-3-phenyl-2-propanyl)-1,3-dioxo-5-isoindolinecarboxylate
SMILES and InChIs

SMILES:

Clc1c(OC)ccc(c1)NC(=O)COC(=O)C(N3C(=O)c2ccc(cc2C3=O)C(=O)OCC(=O)Nc4ccc(OC)c(Cl)c4)Cc5ccccc5 Copied

Std. InChI:

InChI=1S/C36H29Cl2N3O10/c1-48-29-12-9-22(16-26(29)37)39-31(42)18-50-35(46)21-8-11-24-25(15-21)34(45)41(33(24)44)28(14-20-6-4-3-5-7-20)36(47)51-19-32(43)40-23-10-13-30(49-2)27(38)17-23/h3-13,15-17,28H,14,18-19H2,1-2H3,(H,39,42)(H,40,43) Copied

Std. InChIKey:

HOAHTOADLZTGNE-UHFFFAOYSA-N Copied
Cite this record
CSID:2862881, http://www.chemspider.com/Chemical-Structure.2862881.html (accessed 06:13, May 19, 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:	5.581	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	5.58	ACD/LogD (pH 7.4):	5.58
ACD/BCF (pH 5.5):	10275.65	ACD/BCF (pH 7.4):	10272.93
ACD/KOC (pH 5.5):	25896.46	ACD/KOC (pH 7.4):	25889.61
#H bond acceptors:	13	#H bond donors:	2
#Freely Rotating Bonds:	15	Polar Surface Area:	166.64 Å²
Index of Refraction:	1.662	Molar Refractivity:	185.009 cm³
Molar Volume:	500.129 cm³	Polarizability:	73.343 10^-24cm³
Surface Tension:	68.1169967651367 dyne/cm	Density:	1.469 g/cm³
Flash Point:	531.346 °C	Enthalpy of Vaporization:	139.166 kJ/mol
Boiling Point:	954.969 °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)
Available Chemicals Databases	Biological Properties
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Drugs or Compounds in Development	Imaging Agents
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Pharmacological Links

SimBioSys LASSO

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

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2-[(3-Chloro-4-methoxyphenyl)amino]-2-oxoethyl 2-(1-{2-[(3-chloro-4-methoxyphenyl)amino]-2-oxoethoxy}-1-oxo-3-phenyl-2-propanyl)-1,3-dioxo-5-isoindolinecarboxylate

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2-[(3-Chloro-4-methoxyphenyl)amino]-2-oxoethyl 2-(1-{2-[(3-chloro-4-methoxyphenyl)amino]-2-oxoethoxy}-1-oxo-3-phenyl-2-propanyl)-1,3-dioxo-5-isoindolinecarboxylate

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