(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-((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)-4-((S)-1-(2-((S)-2-((2S,3S)-1-((S)-5-amino-1-((S)-2-((2S,3R)-1-((S)-1-((S)-1-amino-3-methyl-1-oxobutan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-1,5-dioxopentan-2-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-2-oxoethylamino)-4-methyl-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: ALA4440332

PubChem CID: 155514495

Max Phase: Preclinical

Molecular Formula: C157H264N32O73

Molecular Weight: 3767.99

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](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/C157H264N32O73/c1-21-61(8)98(139(236)177-77(38-40-93(159)210)144(241)188-44-28-34-80(188)136(233)184-102(67(14)200)142(239)175-75(32-26-42-166-155(163)164)133(230)180-97(60(6)7)129(160)226)182-135(232)79-33-27-43-187(79)96(213)50-168-132(229)78(46-59(4)5)178-143(240)103(68(15)247-150-127(117(222)111(216)86(53-192)251-150)257-146-107(172-72(19)203)115(220)121(90(57-196)253-146)255-148-119(224)125(113(218)88(55-194)249-148)261-156(152(243)244)47-82(205)105(170-70(17)201)123(259-156)109(214)84(207)51-190)185-137(234)81-35-29-45-189(81)145(242)104(186-134(231)76(37-39-92(158)209)176-138(235)99(62(9)22-2)183-140(237)100(63(10)23-3)181-130(227)65(12)169-95(212)49-167-131(228)74(31-25-41-165-154(161)162)174-141(238)101(66(13)199)179-94(211)36-24-30-64(11)198)69(16)248-151-128(118(223)112(217)87(54-193)252-151)258-147-108(173-73(20)204)116(221)122(91(58-197)254-147)256-149-120(225)126(114(219)89(56-195)250-149)262-157(153(245)246)48-83(206)106(171-71(18)202)124(260-157)110(215)85(208)52-191/h59-63,65-69,74-91,97-128,146-151,190-197,199-200,205-208,214-225H,21-58H2,1-20H3,(H2,158,209)(H2,159,210)(H2,160,226)(H,167,228)(H,168,229)(H,169,212)(H,170,201)(H,171,202)(H,172,203)(H,173,204)(H,174,238)(H,175,239)(H,176,235)(H,177,236)(H,178,240)(H,179,211)(H,180,230)(H,181,227)(H,182,232)(H,183,237)(H,184,233)(H,185,234)(H,186,231)(H,243,244)(H,245,246)(H4,161,162,165)(H4,163,164,166)/t61-,62-,63-,65-,66+,67+,68+,69+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,87+,88+,89+,90+,91+,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-,128-,146-,147-,148-,149-,150-,151-,156-,157-/m0/s1

Standard InChI Key: BFZISMITLINOIJ-IDAANYCTSA-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: 3767.99	Molecular Weight (Monoisotopic): 3765.7929	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