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(4-Oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}propanoate

ChemSpider ID: 4019099
Molecular Formula: C₂₃H₂₀N₄O₄S₃
Monoisotopic mass: 512.064636 Da
Systematic name

(4-Oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}propanoate
SMILES and InChIs

SMILES:

O=C1N/C(=N\c2sc(c(c12)C)C)CSC(C(=O)OCC=3\N=C4\Sc5c(N4C(=O)C=3)cccc5)C Copied

Std. InChI:

InChI=1S/C23H20N4O4S3/c1-11-12(2)33-21-19(11)20(29)25-17(26-21)10-32-13(3)22(30)31-9-14-8-18(28)27-15-6-4-5-7-16(15)34-23(27)24-14/h4-8,13H,9-10H2,1-3H3,(H,25,26,29) Copied

Std. InChIKey:

LDVUFSIOWSFFSS-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:	4.842	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	4.84	ACD/LogD (pH 7.4):	4.84
ACD/BCF (pH 5.5):	2815.22	ACD/BCF (pH 7.4):	2814.59
ACD/KOC (pH 5.5):	10250.44	ACD/KOC (pH 7.4):	10248.15
#H bond acceptors:	8	#H bond donors:	1
#Freely Rotating Bonds:	7	Polar Surface Area:	179.27 Å²
Index of Refraction:	1.778	Molar Refractivity:	135.741 cm³
Molar Volume:	324.029 cm³	Polarizability:	53.812 10^-24cm³
Surface Tension:	66.1080017089844 dyne/cm	Density:	1.582 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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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
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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
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Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.17
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.08
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.05
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.04
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	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	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	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
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
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	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
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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(4-Oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}propanoate

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(4-Oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}propanoate

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