(2S,4S,5R,6R)-5-acetamido-2-((2S,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-5-acetamido-6-((2S,3S,4S,5S,6R)-2-((2R,3S)-3-((S)-1-((S)-2-((2S,3S)-2-((S)-1-(2-((S)-2-((2S,3R)-3-((2S,3S,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3-acetamido-5-((2S,3R,4S,5S,6R)-4-((2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2-((S)-1-((2R,3S,6S,9S,12S,15S,21S,24S)-2-((2S,3S,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3-acetamido-5-((2S,3R,4S,5S,6R)-4-((2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-6-(3-amino-3-oxopropyl)-9,12-di-sec-butyl-21-(3-guanidinopropyl)-24-((R)-1-hydroxyethyl)-15-methyl-5,8,11,14,17,20,23,26,30-nonaoxo-4,7,10,13,16,19,22,25-octaazahentriacontanecarbonyl)pyrrolidine-2-carboxamido)butanamido)-4-methylpentanamido)acetyl)pyrrolidine-2-carboxamido)-3-methylpentanamido)-5-amino-5-oxopentanoyl)pyrrolidine-2-carboxamido)-4-((S)-1-((S)-1-amino-3-methyl-1-oxobutan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-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: ALA4547937

PubChem CID: 155554031

Max Phase: Preclinical

Molecular Formula: C188H314N34O96

Molecular Weight: 4586.72

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@]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)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]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)CC

Standard InChI: InChI=1S/C188H314N34O96/c1-23-68(8)112(165(282)210-86(40-42-107(190)250)170(287)221-46-30-36-89(221)162(279)217-116(168(285)208-84(34-28-44-197-185(194)195)159(276)213-111(67(6)7)155(191)272)74(14)295-178-152(137(266)128(257)97(57-226)301-178)310-172-122(204-80(20)240)134(263)143(103(63-232)304-172)307-175-140(269)149(131(260)100(60-229)298-175)316-186(181(289)290)49-91(243)119(201-77(17)237)146(313-186)125(254)94(246)54-223)215-161(278)88-35-29-45-220(88)110(253)53-199-158(275)87(48-66(4)5)211-169(286)117(75(15)296-179-153(138(267)129(258)98(58-227)302-179)311-173-123(205-81(21)241)135(264)144(104(64-233)305-173)308-176-141(270)150(132(261)101(61-230)299-176)317-187(182(291)292)50-92(244)120(202-78(18)238)147(314-187)126(255)95(247)55-224)218-163(280)90-37-31-47-222(90)171(288)118(219-160(277)85(39-41-106(189)249)209-164(281)113(69(9)24-2)216-166(283)114(70(10)25-3)214-156(273)72(12)200-109(252)52-198-157(274)83(33-27-43-196-184(192)193)207-167(284)115(73(13)236)212-108(251)38-26-32-71(11)235)76(16)297-180-154(139(268)130(259)99(59-228)303-180)312-174-124(206-82(22)242)136(265)145(105(65-234)306-174)309-177-142(271)151(133(262)102(62-231)300-177)318-188(183(293)294)51-93(245)121(203-79(19)239)148(315-188)127(256)96(248)56-225/h66-70,72-76,83-105,111-154,172-180,223-234,236,243-248,254-271H,23-65H2,1-22H3,(H2,189,249)(H2,190,250)(H2,191,272)(H,198,274)(H,199,275)(H,200,252)(H,201,237)(H,202,238)(H,203,239)(H,204,240)(H,205,241)(H,206,242)(H,207,284)(H,208,285)(H,209,281)(H,210,282)(H,211,286)(H,212,251)(H,213,276)(H,214,273)(H,215,278)(H,216,283)(H,217,279)(H,218,280)(H,219,277)(H,289,290)(H,291,292)(H,293,294)(H4,192,193,196)(H4,194,195,197)/t68-,69-,70-,72-,73+,74+,75+,76+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131-,132-,133-,134+,135+,136+,137-,138-,139-,140+,141+,142+,143+,144+,145+,146+,147+,148+,149-,150-,151-,152-,153-,154-,172-,173-,174-,175-,176-,177-,178-,179-,180-,186-,187-,188-/m0/s1

Standard InChI Key: VFIZEFTYCPJSNQ-LORKHZJOSA-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: 4586.72	Molecular Weight (Monoisotopic): 4584.0734	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