2-{[4-(4-Chlorophenyl)-7-methyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide

ChemSpider ID: 2237905
Molecular Formula: C₂₃H₁₉ClN₆O₂S₃
Average mass: 543.083984 Da
Monoisotopic mass: 542.041992 Da
Systematic name

2-{[4-(4-Chlorophenyl)-7-methyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
SMILES and InChIs

SMILES:

O=C(Nc1nccs1)CSc5nnc4N(c2ccc(Cl)cc2)C(=O)c3c6c(sc3n45)CCC(C)C6 Copied

Std. InChI:

InChI=1S/C23H19ClN6O2S3/c1-12-2-7-16-15(10-12)18-19(32)29(14-5-3-13(24)4-6-14)22-27-28-23(30(22)20(18)35-16)34-11-17(31)26-21-25-8-9-33-21/h3-6,8-9,12H,2,7,10-11H2,1H3,(H,25,26,31) Copied

Std. InChIKey:

IHWZMIJPJRLZPF-UHFFFAOYSA-N Copied
Cite this record
CSID:2237905, http://www.chemspider.com/Chemical-Structure.2237905.html (accessed 03:10, May 26, 2013) Copied

Names and Identifiers

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Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental LogP:
  
  7.235 Vitas-M

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

ACD/LogP:	7.235	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	7.23	ACD/LogD (pH 7.4):	6.81
ACD/BCF (pH 5.5):	181716.00	ACD/BCF (pH 7.4):	70394.84
ACD/KOC (pH 5.5):	201196.70	ACD/KOC (pH 7.4):	77941.45
#H bond acceptors:	8	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	174.79 Å²
Index of Refraction:	1.856	Molar Refractivity:	142.933 cm³
Molar Volume:	318.239 cm³	Polarizability:	56.663 10^-24cm³
Surface Tension:	76.7969970703125 dyne/cm	Density:	1.707 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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Spectra

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
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Kinases	SRC, tyrosine kinase SRC	2src	0.54
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.09
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.05
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
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
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	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
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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2-{[4-(4-Chlorophenyl)-7-methyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide

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SimBioSys LASSO

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2-{[4-(4-Chlorophenyl)-7-methyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide

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