(2S)-N1-((2S,3R)-3-((3S,4S,5S,6R)-3-((3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1-((S)-2-((2S,3R)-3-((2S,3S,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1-((S)-1-(2-((S)-2-((2S,3S)-1-((S)-1-((S)-2-((2S,3R)-3-((2S,3S,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1-((S)-1-((S)-1-amino-3-methyl-1-oxobutan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-5-amino-1,5-dioxopentan-2-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-2-oxoethylamino)-4-methyl-1-oxopentan-2-ylamino)-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-1-oxobutan-2-yl)-2-((2S,5S,8S,14S,17S)-2,5-di-sec-butyl-14-(3-guanidinopropyl)-17-((R)-1-hydroxyethyl)-8-methyl-4,7,10,13,16,19,23-heptaoxo-3,6,9,12,15,18-hexaazatetracosanamido)pentanediamide

ID: ALA4592670

PubChem CID: 155569412

Max Phase: Preclinical

Molecular Formula: C155H263N31O72

Molecular Weight: 3712.95

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CCCC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)CC)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)CC

Standard InChI: InChI=1S/C155H263N31O72/c1-20-59(8)94(138(234)174-74(37-39-89(157)202)143(239)185-43-27-33-77(185)135(231)181-98(141(237)172-72(31-25-41-164-155(161)162)132(228)177-93(58(6)7)128(158)224)65(14)241-151-125(116(218)107(209)82(51-190)247-151)256-145-101(168-68(17)198)110(212)122(85(54-193)250-145)253-148-119(221)113(215)104(206)79(48-187)244-148)179-134(230)76-32-26-42-184(76)92(205)47-166-131(227)75(45-57(4)5)175-142(238)99(66(15)242-152-126(117(219)108(210)83(52-191)248-152)257-146-102(169-69(18)199)111(213)123(86(55-194)251-146)254-149-120(222)114(216)105(207)80(49-188)245-149)182-136(232)78-34-28-44-186(78)144(240)100(67(16)243-153-127(118(220)109(211)84(53-192)249-153)258-147-103(170-70(19)200)112(214)124(87(56-195)252-147)255-150-121(223)115(217)106(208)81(50-189)246-150)183-133(229)73(36-38-88(156)201)173-137(233)95(60(9)21-2)180-139(235)96(61(10)22-3)178-129(225)63(12)167-91(204)46-165-130(226)71(30-24-40-163-154(159)160)171-140(236)97(64(13)197)176-90(203)35-23-29-62(11)196/h57-61,63-67,71-87,93-127,145-153,187-195,197,206-223H,20-56H2,1-19H3,(H2,156,201)(H2,157,202)(H2,158,224)(H,165,226)(H,166,227)(H,167,204)(H,168,198)(H,169,199)(H,170,200)(H,171,236)(H,172,237)(H,173,233)(H,174,234)(H,175,238)(H,176,203)(H,177,228)(H,178,225)(H,179,230)(H,180,235)(H,181,231)(H,182,232)(H,183,229)(H4,159,160,163)(H4,161,162,164)/t59-,60-,61-,63-,64+,65+,66+,67+,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,93-,94-,95-,96-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125-,126-,127-,145-,146-,147-,148-,149-,150-,151-,152-,153-/m0/s1

Standard InChI Key: JZGJGANLGVSXQW-PMJIRDLVSA-N

Molfile:

 
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M  END

Associated Targets(Human)

LAMA1 Tbio Laminin subunit alpha-1 (52 Activities)

Discover Target: LAMA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LTF Tbio Lactotransferrin (52 Activities)

Discover Target: LTF

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3712.95	Molecular Weight (Monoisotopic): 3710.7871	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Hinou H, Kikuchi S, Ochi R, Igarashi K, Takada W, Nishimura SI.. (2019) Synthetic glycopeptides reveal specific binding pattern and conformational change at O-mannosylated position of α-dystroglycan by POMGnT1 catalyzed GlcNAc modification., 27 (13): [PMID:31079966] [10.1016/j.bmc.2019.05.008]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source