[5,13-Dihydroxy-6,10-dimethyl-5-(3,4,7,8-tetrahydro-2H-pyrimido[1,2-a]pyrimidin-1(6H)-ylmethyl)tricyclo[13.2.2.0^2,6]nonadeca-1(17),9,15,18-tetraen-17-yl](phenyl)methanone

ChemSpider ID: 3347139
Molecular Formula: C₃₆H₄₇N₃O₃
Average mass: 569.776672 Da
Monoisotopic mass: 569.361755 Da
Systematic name

[5,13-Dihydroxy-6,10-dimethyl-5-(3,4,7,8-tetrahydro-2H-pyrimido[1,2-a]pyrimidin-1(6H)-ylmethyl)tricyclo[13.2.2.0^2,6]nonadeca-1(17),9,15,18-tetraen-17-yl](phenyl)methanone
SMILES and InChIs

SMILES:

O=C(c1ccccc1)c2cc3ccc2C4CCC(O)(C4(C)CCC=C(C)CCC(O)C3)CN6/C5=N/CCCN5CCC6 Copied

Std. InChI:

InChI=1S/C36H47N3O3/c1-26-9-6-17-35(2)32(16-18-36(35,42)25-39-22-8-21-38-20-7-19-37-34(38)39)30-15-13-27(23-29(40)14-12-26)24-31(30)33(41)28-10-4-3-5-11-28/h3-5,9-11,13,15,24,29,32,40,42H,6-8,12,14,16-23,25H2,1-2H3 Copied

Std. InChIKey:

MSFBNMZHMPNHKW-UHFFFAOYSA-N Copied
Cite this record
CSID:3347139, http://www.chemspider.com/Chemical-Structure.3347139.html (accessed 17:29, May 25, 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:	3.166	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	1.17	ACD/LogD (pH 7.4):	1.17
ACD/BCF (pH 5.5):	1.50	ACD/BCF (pH 7.4):	1.50
ACD/KOC (pH 5.5):	12.56	ACD/KOC (pH 7.4):	12.56
#H bond acceptors:	6	#H bond donors:	2
#Freely Rotating Bonds:	6	Polar Surface Area:	76.37 Å²
Index of Refraction:	1.636	Molar Refractivity:	167.387 cm³
Molar Volume:	467.158 cm³	Polarizability:	66.358 10^-24cm³
Surface Tension:	48.8899993896484 dyne/cm	Density:	1.22 g/cm³
Flash Point:	423.299 °C	Enthalpy of Vaporization:	118.519 kJ/mol
Boiling Point:	776.313 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.40
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.28
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.04
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	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	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00

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[5,13-Dihydroxy-6,10-dimethyl-5-(3,4,7,8-tetrahydro-2H-pyrimido[1,2-a]pyrimidin-1(6H)-ylmethyl)tricyclo[13.2.2.0^2,6]nonadeca-1(17),9,15,18-tetraen-17-yl](phenyl)methanone

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[5,13-Dihydroxy-6,10-dimethyl-5-(3,4,7,8-tetrahydro-2H-pyrimido[1,2-a]pyrimidin-1(6H)-ylmethyl)tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraen-17-yl](phenyl)methanone

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[5,13-Dihydroxy-6,10-dimethyl-5-(3,4,7,8-tetrahydro-2H-pyrimido[1,2-a]pyrimidin-1(6H)-ylmethyl)tricyclo[13.2.2.0^2,6]nonadeca-1(17),9,15,18-tetraen-17-yl](phenyl)methanone