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

ChemSpider ID: 3394737
Molecular Formula: C₃₁H₂₇F₂N₃OS
Average mass: 527.62738 Da
Monoisotopic mass: 527.184265 Da
Systematic name

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

SMILES:

Fc5ccc(SCc1cc(cc(c1C)C3C=2C(=O)CCCC=2N(C(=C3\C#N)\N)c4ccc(F)cc4)C)cc5 Copied

Std. InChI:

InChI=1S/C31H27F2N3OS/c1-18-14-20(17-38-24-12-8-22(33)9-13-24)19(2)25(15-18)29-26(16-34)31(35)36(23-10-6-21(32)7-11-23)27-4-3-5-28(37)30(27)29/h6-15,29H,3-5,17,35H2,1-2H3 Copied

Std. InChIKey:

XJYVOKCHNPLIRV-UHFFFAOYSA-N Copied
Cite this record
CSID:3394737, http://www.chemspider.com/Chemical-Structure.3394737.html (accessed 08:11, May 26, 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:	4.917	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	4.91	ACD/LogD (pH 7.4):	4.92
ACD/BCF (pH 5.5):	3135.16	ACD/BCF (pH 7.4):	3213.50
ACD/KOC (pH 5.5):	10993.40	ACD/KOC (pH 7.4):	11268.09
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	6	Polar Surface Area:	95.42 Å²
Index of Refraction:	1.675	Molar Refractivity:	146.96 cm³
Molar Volume:	391.349 cm³	Polarizability:	58.259 10^-24cm³
Surface Tension:	63.2929992675781 dyne/cm	Density:	1.348 g/cm³
Flash Point:	398.44 °C	Enthalpy of Vaporization:	107.273 kJ/mol
Boiling Point:	735.208 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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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)
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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	SRC, tyrosine kinase SRC	2src	0.80
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.69
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.67
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.50
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.39
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Other Enzymes	AChE, acetylcholinesterase	1eve	0.02
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.02
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
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	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
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	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	PDE5, phosphodiesterase 5	1xp0	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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

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Std. InChI:

Std. InChIKey:

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

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