(2S,4S,5R,6R)-5-acetamido-2-((3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-5-acetamido-6-((2S,3S,4S,5R,6R)-2-((2R,3S)-4-((2S)-1-(2-((2S)-2-((2S,3S)-1-((2S)-1-((2S)-2-((2S,3R)-3-((2S,3S,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-((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)-3-((S)-1-((2S,5S,8S,11S,14S,20S,23S)-5-(3-amino-3-oxopropyl)-8,11-di-sec-butyl-20-(3-guanidinopropyl)-2,23-bis((R)-1-hydroxyethyl)-14-methyl-4,7,10,13,16,19,22,25,29-nonaoxo-3,6,9,12,15,18,21,24-octaazatriacontane)pyrrolidine-2-carboxamido)-4-oxobutan-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yloxy)-4-hydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yloxy)-4-hydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylic acid

ID: ALA4464993

PubChem CID: 155530757

Max Phase: Preclinical

Molecular Formula: C146H247N31O65

Molecular Weight: 3476.73

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@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)O)[C@@H](C)CC

Standard InChI: InChI=1S/C146H247N31O65/c1-20-58(8)92(130(220)165-73(37-39-87(148)194)135(225)176-43-27-33-76(176)127(217)173-97(133(223)163-71(31-25-41-155-145(152)153)124(214)168-91(57(6)7)120(149)210)65(15)229-141-118(110(206)104(200)81(51-180)233-141)239-137-100(160-68(18)189)107(203)114(84(54-183)235-137)237-139-112(208)109(205)103(199)80(50-179)231-139)170-126(216)75-32-26-42-175(75)90(197)48-157-123(213)74(45-56(4)5)166-134(224)98(66(16)230-142-119(111(207)105(201)82(52-181)234-142)240-138-101(161-69(19)190)108(204)115(85(55-184)236-138)238-140-113(209)117(106(202)83(53-182)232-140)242-146(143(227)228)46-78(191)99(159-67(17)188)116(241-146)102(198)79(192)49-178)174-128(218)77-34-28-44-177(77)136(226)96(64(14)187)172-125(215)72(36-38-86(147)193)164-129(219)93(59(9)21-2)171-131(221)94(60(10)22-3)169-121(211)62(12)158-89(196)47-156-122(212)70(30-24-40-154-144(150)151)162-132(222)95(63(13)186)167-88(195)35-23-29-61(11)185/h56-60,62-66,70-85,91-119,137-142,178-184,186-187,191-192,198-209H,20-55H2,1-19H3,(H2,147,193)(H2,148,194)(H2,149,210)(H,156,212)(H,157,213)(H,158,196)(H,159,188)(H,160,189)(H,161,190)(H,162,222)(H,163,223)(H,164,219)(H,165,220)(H,166,224)(H,167,195)(H,168,214)(H,169,211)(H,170,216)(H,171,221)(H,172,215)(H,173,217)(H,174,218)(H,227,228)(H4,150,151,154)(H4,152,153,155)/t58-,59-,60-,62-,63+,64+,65+,66+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,91-,92-,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-,137-,138-,139-,140-,141-,142-,146-/m0/s1

Standard InChI Key: MXMBOOOZDJSCAN-KDGZGCSXSA-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: 3476.73	Molecular Weight (Monoisotopic): 3474.6975	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