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N-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]propanamide

ChemSpider ID: 11712956
Molecular Formula: C₂₈H₁₉N₅O₃S
Monoisotopic mass: 505.12085 Da
Systematic name

N-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]propanamide
SMILES and InChIs

SMILES:

O=C2c1cc(ccc1C(=O)c3ccccc23)NC(=O)C(C)Sc6ncnc4c6cnn4c5ccccc5 Copied

Std. InChI:

InChI=1S/C28H19N5O3S/c1-16(37-28-23-14-31-33(26(23)29-15-30-28)18-7-3-2-4-8-18)27(36)32-17-11-12-21-22(13-17)25(35)20-10-6-5-9-19(20)24(21)34/h2-16H,1H3,(H,32,36) Copied

Std. InChIKey:

ZJQOJTBMDAEHMF-UHFFFAOYSA-N Copied

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

ACD/LogP:	4.863	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	4.86	ACD/LogD (pH 7.4):	4.86
ACD/BCF (pH 5.5):	2920.78	ACD/BCF (pH 7.4):	2921.68
ACD/KOC (pH 5.5):	10523.43	ACD/KOC (pH 7.4):	10526.69
#H bond acceptors:	8	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	132.14 Å²
Index of Refraction:	1.76	Molar Refractivity:	142.651 cm³
Molar Volume:	346.731 cm³	Polarizability:	56.551 10^-24cm³
Surface Tension:	63.5120010375977 dyne/cm	Density:	1.458 g/cm³
Flash Point:	404.58 °C	Enthalpy of Vaporization:	108.672 kJ/mol
Boiling Point:	745.361 °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
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.29
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
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
Serine Proteases	Thrombin	1ba8	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.01
Other Enzymes	NA, neuraminidase	1a4g	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	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
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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N-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]propanamide

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Std. InChI:

Std. InChIKey:

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N-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]propanamide

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