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

ChemSpider ID: 3455823
Molecular Formula: C₃₃H₃₁ClFN₃OS
Average mass: 572.135071 Da
Monoisotopic mass: 571.186035 Da
Systematic name

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

SMILES:

Fc5ccc(SCc1cc(c(cc1C)C)C3C=2C(=O)CC(CC=2N(C(=C3\C#N)\N)c4cccc(Cl)c4)(C)C)cc5 Copied

Std. InChI:

InChI=1S/C33H31ClFN3OS/c1-19-12-20(2)26(13-21(19)18-40-25-10-8-23(35)9-11-25)30-27(17-36)32(37)38(24-7-5-6-22(34)14-24)28-15-33(3,4)16-29(39)31(28)30/h5-14,30H,15-16,18,37H2,1-4H3 Copied

Std. InChIKey:

ZCCXZIDBHJBLDK-UHFFFAOYSA-N Copied
Cite this record
CSID:3455823, http://www.chemspider.com/Chemical-Structure.3455823.html (accessed 13:33, Jun 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:	6.494	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	6.49	ACD/LogD (pH 7.4):	6.49
ACD/BCF (pH 5.5):	49705.55	ACD/BCF (pH 7.4):	50696.00
ACD/KOC (pH 5.5):	79579.67	ACD/KOC (pH 7.4):	81165.39
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	6	Polar Surface Area:	95.42 Å²
Index of Refraction:	1.671	Molar Refractivity:	160.942 cm³
Molar Volume:	430.228 cm³	Polarizability:	63.802 10^-24cm³
Surface Tension:	62.5750007629395 dyne/cm	Density:	1.33 g/cm³
Flash Point:	409.696 °C	Enthalpy of Vaporization:	109.844 kJ/mol
Boiling Point:	753.82 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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CIFs

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Publication or Magazine Article	Web-based Article (blog or commentary)
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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.92
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.72
Kinases	SRC, tyrosine kinase SRC	2src	0.72
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.66
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.65
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.39
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Serine Proteases	FXa, factor Xa	1f0r	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	VEGFr2, vascular endothelial growth factor receptor	1vr2	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
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	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
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
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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

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Std. InChI:

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

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