(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)-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)-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: ALA4530723

PubChem CID: 155546032

Max Phase: Preclinical

Molecular Formula: C135H230N30O57

Molecular Weight: 3185.48

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@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/C135H230N30O57/c1-19-55(8)86(121(204)153-69(36-38-81(137)178)126(209)164-42-26-32-72(164)118(201)160-90(61(14)174)124(207)151-67(30-24-40-144-135(141)142)115(198)156-85(54(6)7)111(138)194)158-117(200)71-31-25-41-163(71)84(181)46-146-114(197)70(44-53(4)5)154-125(208)91(62(15)211-132-109(103(190)97(184)76(49-168)215-132)221-128-93(148-64(17)175)99(186)107(78(51-170)217-128)219-130-105(192)101(188)95(182)74(47-166)213-130)161-119(202)73-33-27-43-165(73)127(210)92(63(16)212-133-110(104(191)98(185)77(50-169)216-133)222-129-94(149-65(18)176)100(187)108(79(52-171)218-129)220-131-106(193)102(189)96(183)75(48-167)214-131)162-116(199)68(35-37-80(136)177)152-120(203)87(56(9)20-2)159-122(205)88(57(10)21-3)157-112(195)59(12)147-83(180)45-145-113(196)66(29-23-39-143-134(139)140)150-123(206)89(60(13)173)155-82(179)34-22-28-58(11)172/h53-57,59-63,66-79,85-110,128-133,166-171,173-174,182-193H,19-52H2,1-18H3,(H2,136,177)(H2,137,178)(H2,138,194)(H,145,196)(H,146,197)(H,147,180)(H,148,175)(H,149,176)(H,150,206)(H,151,207)(H,152,203)(H,153,204)(H,154,208)(H,155,179)(H,156,198)(H,157,195)(H,158,200)(H,159,205)(H,160,201)(H,161,202)(H,162,199)(H4,139,140,143)(H4,141,142,144)/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+,108+,109-,110-,128-,129-,130-,131-,132-,133-/m0/s1

Standard InChI Key: GMBBRGCLFFGJGE-DLOBYNMVSA-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: 3185.48	Molecular Weight (Monoisotopic): 3183.6021	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