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(3-{6a,9a-Dichloro-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3,3a,4,6,6a,7,8,9,9a,10,10a,10b-dodecahydroisoindolo[5,6-e]isoindol-2(1H)-yl}phenyl)boronic acid

ChemSpider ID: 3299360
Molecular Formula: C₂₉H₂₇BCl₂N₂O₈
Average mass: 613.250305 Da
Monoisotopic mass: 612.123779 Da
Systematic name

(3-{6a,9a-Dichloro-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3,3a,4,6,6a,7,8,9,9a,10,10a,10b-dodecahydroisoindolo[5,6-e]isoindol-2(1H)-yl}phenyl)boronic acid
SMILES and InChIs

SMILES:

O=C2N(c1cccc(B(O)O)c1)C(=O)C3C5C(=C/CC23)\C(c4ccccc4OCCO)C6(Cl)C(=O)N(C(=O)C6(Cl)C5)C Copied

Std. InChI:

InChI=1S/C29H27BCl2N2O8/c1-33-26(38)28(31)14-20-17(23(29(28,32)27(33)39)18-7-2-3-8-21(18)42-12-11-35)9-10-19-22(20)25(37)34(24(19)36)16-6-4-5-15(13-16)30(40)41/h2-9,13,19-20,22-23,35,40-41H,10-12,14H2,1H3 Copied

Std. InChIKey:

FWDVXGKJTPSRLR-UHFFFAOYSA-N Copied
Cite this record
CSID:3299360, http://www.chemspider.com/Chemical-Structure.3299360.html (accessed 14:09, May 22, 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:	0.582	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	0.58	ACD/LogD (pH 7.4):	0.37
ACD/BCF (pH 5.5):	1.62	ACD/BCF (pH 7.4):	1.01
ACD/KOC (pH 5.5):	48.99	ACD/KOC (pH 7.4):	30.47
#H bond acceptors:	10	#H bond donors:	3
#Freely Rotating Bonds:	9	Polar Surface Area:	144.68 Å²
Index of Refraction:	1.694	Molar Refractivity:	149.329 cm³
Molar Volume:	388.753 cm³	Polarizability:	59.199 10^-24cm³
Surface Tension:	79.8509979248047 dyne/cm	Density:	1.577 g/cm³
Flash Point:	505.223 °C	Enthalpy of Vaporization:	138.883 kJ/mol
Boiling Point:	911.774 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Drugs or Compounds in Development	Imaging Agents
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SimBioSys LASSO

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
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Kinases	TK, thymidine kinase	1kim	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
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Serine Proteases	Trypsin	1bju	0.00

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(3-{6a,9a-Dichloro-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3,3a,4,6,6a,7,8,9,9a,10,10a,10b-dodecahydroisoindolo[5,6-e]isoindol-2(1H)-yl}phenyl)boronic acid

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(3-{6a,9a-Dichloro-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3,3a,4,6,6a,7,8,9,9a,10,10a,10b-dodecahydroisoindolo[5,6-e]isoindol-2(1H)-yl}phenyl)boronic acid

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