2-Amino-4-{5-[(benzylsulfanyl)methyl]-2,4-dimethylphenyl}-1-(3-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

ChemSpider ID: 3342714
Molecular Formula: C₃₃H₃₃N₃OS
Average mass: 519.699585 Da
Monoisotopic mass: 519.234436 Da
Systematic name

2-Amino-4-{5-[(benzylsulfanyl)methyl]-2,4-dimethylphenyl}-1-(3-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
SMILES and InChIs

SMILES:

O=C5\C1=C(\N(C(=C(\C#N)C1c2cc(c(cc2C)C)CSCc3ccccc3)\N)c4cc(ccc4)C)CCC5 Copied

Std. InChI:

InChI=1S/C33H33N3OS/c1-21-9-7-12-26(15-21)36-29-13-8-14-30(37)32(29)31(28(18-34)33(36)35)27-17-25(22(2)16-23(27)3)20-38-19-24-10-5-4-6-11-24/h4-7,9-12,15-17,31H,8,13-14,19-20,35H2,1-3H3 Copied

Std. InChIKey:

SUTXAFDUAAGKDO-UHFFFAOYSA-N Copied
Cite this record
CSID:3342714, http://www.chemspider.com/Chemical-Structure.3342714.html (accessed 20:13, May 23, 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:	6.082	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	6.06	ACD/LogD (pH 7.4):	6.08
ACD/BCF (pH 5.5):	23591.58	ACD/BCF (pH 7.4):	24654.77
ACD/KOC (pH 5.5):	46354.61	ACD/KOC (pH 7.4):	48443.66
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	7	Polar Surface Area:	95.42 Å²
Index of Refraction:	1.677	Molar Refractivity:	155.989 cm³
Molar Volume:	414.235 cm³	Polarizability:	61.839 10^-24cm³
Surface Tension:	63.0979995727539 dyne/cm	Density:	1.255 g/cm³
Flash Point:	406.114 °C	Enthalpy of Vaporization:	109.023 kJ/mol
Boiling Point:	747.898 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

Chemical Vendors

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
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NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
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Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.92
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.39
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.39
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.05
Other Enzymes	AChE, acetylcholinesterase	1eve	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	TK, thymidine kinase	1kim	0.00

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2-Amino-4-{5-[(benzylsulfanyl)methyl]-2,4-dimethylphenyl}-1-(3-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

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Std. InChI:

Std. InChIKey:

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SimBioSys LASSO

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2-Amino-4-{5-[(benzylsulfanyl)methyl]-2,4-dimethylphenyl}-1-(3-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

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Std. InChI:

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