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- 3 of 4 defined stereocentres

4-[p-[4-[p-[[(3R,5R)-5-(2,4-Difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furyl]methoxy]phenyl]-1-piperazinyl]phenyl]-1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-D2-1,2,4-triazolin-5-one

ChemSpider ID: 130409
Molecular Formula: C₃₇H₄₂F₂N₈O₄
Average mass: 700.777405 Da
Monoisotopic mass: 700.329712 Da
Systematic name

(2ξ)-1,4-Anhydro-2,3,5-trideoxy-4-(2,4-difluorophenyl)-2-({4-[4-(4-{1-[(2S,3S)-2-hydroxy-3-pentanyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)-1-piperazinyl]phenoxy}methyl)-5-(1H-1,2,4-triazol- 1-yl)-D-glycero-pentitol
SMILES and InChIs

SMILES:

O=C1N(/N=C\N1c2ccc(cc2)N7CCN(c6ccc(OCC3C[C@@](OC3)(c4ccc(F)cc4F)Cn5ncnc5)cc6)CC7)[C@@H](CC)[C@@H](O)C Copied

Std. InChI:

InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37-/m0/s1 Copied

Std. InChIKey:

RAGOYPUPXAKGKH-AGDNISCASA-N Copied
Cite this record
CSID:130409, http://www.chemspider.com/Chemical-Structure.130409.html (accessed 19:20, May 23, 2012) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(2ξ)-1,4-Anhydro-2,3,5-trideoxy-4-(2,4-difluorophenyl)-2-({4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-5-(1H-1,2,4-triazol-1-yl)-D-glycero-pentitol

171228-49-2 [RN]

4-[p-[4-[p-[[(3R,5R)-5-(2,4-Difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furyl]methoxy]phenyl]-1-piperazinyl]phenyl]-1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-D2-1,2,4-triazolin-5-one

D-glycero-pentitol, 1,4-anhydro-2,3,5-trideoxy-4-C-(2,4-difluorophenyl)-2-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-5-(1H-1,2,4-triazol-1-yl)-, (2ξ)-

T6N DNTJ AR D- DT5NNVJ BY2&YQ1&& DR DO1- DT5OTJ BR BF DF& B1- AT5NN DNJ &&Stereoisomer [WLN]

[3R-[3a(1S*,2S*),5a]]-4-[4-[4-[4-[[5-(2,4-Difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl]methoxy]phenyl]-1-piperazinyl]phenyl]-2-(1-ethyl-2-hydroxypropyl)-2,4-dihydro-3H-1,2,4-tri

177571-33-4 [RN]

D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-((4-(4-(4-(1-((1S,2S)-1-etyl-2-hydroxypropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl)phenyl)-1-piperazinyl)phenoxy)methyl)-1-(1H-1,2,4-triazol-1-yl)-

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

D02555 [DBID]

Sch 56592 [DBID]

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

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

ACD/LogP:	4.671	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	3.37	ACD/LogD (pH 7.4):	4.57
ACD/BCF (pH 5.5):	104.35	ACD/BCF (pH 7.4):	1666.35
ACD/KOC (pH 5.5):	413.54	ACD/KOC (pH 7.4):	6603.96
#H bond acceptors:	12	#H bond donors:	1
#Freely Rotating Bonds:	13	Polar Surface Area:	111.79 Å²
Index of Refraction:	1.657	Molar Refractivity:	188.559 cm³
Molar Volume:	512.024 cm³	Polarizability:	74.751 10^-24cm³
Surface Tension:	52.6349983215332 dyne/cm	Density:	1.369 g/cm³
Flash Point:	468.262 °C	Enthalpy of Vaporization:	129.538 kJ/mol
Boiling Point:	850.659 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Category	Target	PDB Code	LASSO Score
Kinases	EGFr, epidermal growth factor receptor	1m17	0.95
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.94
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	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
Kinases	HSP90, human heat shock protein 90	1uy6	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
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	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
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00

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4-[p-[4-[p-[[(3R,5R)-5-(2,4-Difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furyl]methoxy]phenyl]-1-piperazinyl]phenyl]-1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-D2-1,2,4-triazolin-5-one

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4-[p-[4-[p-[[(3R,5R)-5-(2,4-Difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furyl]methoxy]phenyl]-1-piperazinyl]phenyl]-1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-D2-1,2,4-triazolin-5-one

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