(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-((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)-1-oxo-3-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)butan-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)-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: ALA4442088

PubChem CID: 155515601

Max Phase: Preclinical

Molecular Formula: C132H224N30O55

Molecular Weight: 3111.40

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](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/C132H224N30O55/c1-19-55(8)86(118(199)150-69(36-38-81(134)176)123(204)161-42-26-32-72(161)115(196)158-91(62(15)208-126-102(187)100(185)96(181)76(49-164)210-126)121(202)148-67(30-24-40-141-131(138)139)112(193)153-85(54(6)7)108(135)189)155-114(195)71-31-25-41-160(71)84(179)47-143-111(192)70(44-53(4)5)151-122(203)92(63(16)209-128-107(101(186)97(182)77(50-165)212-128)215-125-94(146-65(18)172)99(184)104(79(52-167)213-125)214-127-103(188)106(98(183)78(51-166)211-127)217-132(129(206)207)45-74(173)93(145-64(17)171)105(216-132)95(180)75(174)48-163)159-116(197)73-33-27-43-162(73)124(205)90(61(14)170)157-113(194)68(35-37-80(133)175)149-117(198)87(56(9)20-2)156-119(200)88(57(10)21-3)154-109(190)59(12)144-83(178)46-142-110(191)66(29-23-39-140-130(136)137)147-120(201)89(60(13)169)152-82(177)34-22-28-58(11)168/h53-57,59-63,66-79,85-107,125-128,163-167,169-170,173-174,180-188H,19-52H2,1-18H3,(H2,133,175)(H2,134,176)(H2,135,189)(H,142,191)(H,143,192)(H,144,178)(H,145,171)(H,146,172)(H,147,201)(H,148,202)(H,149,198)(H,150,199)(H,151,203)(H,152,177)(H,153,193)(H,154,190)(H,155,195)(H,156,200)(H,157,194)(H,158,196)(H,159,197)(H,206,207)(H4,136,137,140)(H4,138,139,141)/t55-,56-,57-,59-,60+,61+,62+,63+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98-,99+,100-,101-,102-,103+,104+,105+,106-,107-,125-,126-,127-,128-,132-/m0/s1

Standard InChI Key: FPIUAKFFJUCBFJ-HMXMLYODSA-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: 3111.40	Molecular Weight (Monoisotopic): 3109.5653	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