2D

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- 19 of 19 defined stereocentres

β-D-fructopyranose, 1-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-4-[[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]amino]carbonyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-19-yl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-1-deoxy-4-O-α-D-glucopyranosyl-

ChemSpider ID: 65034
Molecular Formula: C₆₁H₈₆N₁₀O₂₀S₂
Monoisotopic mass: 1342.546143 Da
Systematic name

(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxy-2-butanyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-{[(2R)-3-phenyl-2-({[(2R,3S,4R,5R)-2,3 ,5-trihydroxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}amino)propanoyl]amino}-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4- carboxamide (non-preferred name)
SMILES and InChIs

SMILES:

O=C(N[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](O)C)CO)CSSC1)[C@H](O)C)CCCCN)Cc3c2ccccc2nc3)Cc4ccccc4)[C@H](NC[C@@]6(O)OC[C@@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]6O)Cc7ccccc7 Copied

Std. InChI:

InChI=1S/C61H86N10O20S2/c1-31(74)42(25-72)68-58(86)44-29-93-92-28-43(69-54(82)39(21-33-13-5-3-6-14-33)64-30-61(88)52(80)51(45(76)27-89-61)91-60-50(79)49(78)48(77)46(26-73)90-60)57(85)66-40(22-34-15-7-4-8-16-34)55(83)67-41(23-35-24-63-37-18-10-9-17-36(35)37)56(84)65-38(19-11-12-20-62)53(81)71-47(32(2)75)59(87)70-44/h3-10,13-18,24,31-32,38-52,60,63-64,72-80,88H,11-12,19-23,25-30,62H2,1-2H3,(H,65,84)(H,66,85)(H,67,83)(H,68,86)(H,69,82)(H,70,87)(H,71,81)/t31-,32-,38+,39-,40+,41-,42-,43+,44+,45-,46-,47+,48-,49+,50-,51-,52+,60-,61-/m1/s1 Copied

Std. InChIKey:

FYSDQQZUTAKKQX-CULBQIHKSA-N Copied

Names and Identifiers

Names and Synonyms

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

(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-{[(2R)-3-phenyl-2-({[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}amino)propanoyl]amino}-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide (non-preferred name)

119719-11-8 [RN]

β-D-fructopyranose, 1-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-4-[[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]amino]carbonyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-19-yl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-1-deoxy-4-O-α-D-glucopyranosyl-

(R-(R*,R*))-N-(1-Deoxy-4-O-a-D-glucopyranosyl-D-fructopyranos-1-yl)-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide Cycli

c (2®7)-Disulfide

Ilatreotide

Ilatreotide [INN]

L-Cysteinamide, N-(1-deoxy-4-O-α-D-glucopyranosyl-D-fructopyranos-1-yl)-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cycli (2-7)-disulfide, (R-(R*,R*))-

N-(1-Deoxy-4-O-a-D-glucopyranosyl-D-fructopyranos-1-yl)-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide Cyclic (2

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

ACD/LogP:	2.135	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	-1.71	ACD/LogD (pH 7.4):	-0.68
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	30	#H bond donors:	21
#Freely Rotating Bonds:	34	Polar Surface Area:	538.13 Å²
Index of Refraction:	1.693	Molar Refractivity:	341.266 cm³
Molar Volume:	890.057 cm³	Polarizability:	135.288 10^-24cm³
Surface Tension:	92.4169998168945 dyne/cm	Density:	1.509 g/cm³
Flash Point:	961.295 °C	Enthalpy of Vaporization:	275.526 kJ/mol
Boiling Point:	1665.89 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Category	Target	PDB Code	LASSO Score
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
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
Other Enzymes	NA, neuraminidase	1a4g	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
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	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	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
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Serine Proteases	Trypsin	1bju	0.00

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