4H-pyrido[1,2-a]pyrimidin-4-one, 3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-9-methyl-2-[[3-(4-morpholinyl)propyl]amino]-

ChemSpider ID: 4866513
Molecular Formula: C₂₈H₂₉N₅O₅S₂
Average mass: 579.69043 Da
Monoisotopic mass: 579.161011 Da
Systematic name

3-{(Z)-[3-(1,3-Benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-2-{[3-(4-morpholinyl)propyl]amino}-4H-pyrido[1,2-a]pyrimidin-4-one
SMILES and InChIs

SMILES:

S=C1S/C(C(=O)N1Cc2cc3OCOc3cc2)=CC/5=C(/N=C4/C(=C\C=C/N4C\5=O)C)NCCCN6CCOCC6 Copied

Std. InChI:

InChI=1S/C28H29N5O5S2/c1-18-4-2-9-32-25(18)30-24(29-7-3-8-31-10-12-36-13-11-31)20(26(32)34)15-23-27(35)33(28(39)40-23)16-19-5-6-21-22(14-19)38-17-37-21/h2,4-6,9,14-15,29H,3,7-8,10-13,16-17H2,1H3/b23-15- Copied

Std. InChIKey:

VNQZFDXPWLCCCW-HAHDFKILSA-N Copied
Cite this record
CSID:4866513, http://www.chemspider.com/Chemical-Structure.4866513.html (accessed 14:51, May 21, 2013) Copied

Names and Identifiers

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Data supplied by datasources and users.

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

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

ACD/LogP:	1.244	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	-0.68	ACD/LogD (pH 7.4):	0.92
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	2.46
ACD/KOC (pH 5.5):	1.35	ACD/KOC (pH 7.4):	53.60
#H bond acceptors:	10	#H bond donors:	1
#Freely Rotating Bonds:	8	Polar Surface Area:	153.33 Å²
Index of Refraction:	1.727	Molar Refractivity:	155.097 cm³
Molar Volume:	389.613 cm³	Polarizability:	61.485 10^-24cm³
Surface Tension:	60.851001739502 dyne/cm	Density:	1.488 g/cm³
Flash Point:	351.905 °C	Enthalpy of Vaporization:	96.898 kJ/mol
Boiling Point:	658.262 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Kinases	SRC, tyrosine kinase SRC	2src	0.80
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.80
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	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
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	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
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	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
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	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
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00

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4H-pyrido[1,2-a]pyrimidin-4-one, 3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-9-methyl-2-[[3-(4-morpholinyl)propyl]amino]-

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4H-pyrido[1,2-a]pyrimidin-4-one, 3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-9-methyl-2-[[3-(4-morpholinyl)propyl]amino]-

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