(2S)-N1-((2S,3R)-1-((2S)-2-((2S,3R)-1-((S)-1-(2-((S)-2-((2S,3S)-1-((S)-1-((S)-2-((2S,3R)-3-((2S,3S,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)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-((2S,3S,4S,5R,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-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-hydroxy-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: ALA4445367

PubChem CID: 155517965

Max Phase: Preclinical

Molecular Formula: C129H220N30O52

Molecular Weight: 3023.34

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

Standard InChI: InChI=1S/C129H220N30O52/c1-19-54(8)84(116(195)147-68(36-38-79(131)171)121(200)158-42-26-32-71(158)113(192)155-89(119(198)145-66(30-24-40-138-129(135)136)110(189)150-83(53(6)7)106(132)185)61(15)202-126-104(100(182)95(177)75(49-162)206-126)210-123-91(142-63(17)168)97(179)93(175)73(47-160)204-123)152-112(191)70-31-25-41-157(70)82(174)46-140-109(188)69(44-52(4)5)148-120(199)90(62(16)203-127-105(101(183)96(178)76(50-163)207-127)211-124-92(143-64(18)169)98(180)103(77(51-164)208-124)209-125-102(184)99(181)94(176)74(48-161)205-125)156-114(193)72-33-27-43-159(72)122(201)88(60(14)167)154-111(190)67(35-37-78(130)170)146-115(194)85(55(9)20-2)153-117(196)86(56(10)21-3)151-107(186)58(12)141-81(173)45-139-108(187)65(29-23-39-137-128(133)134)144-118(197)87(59(13)166)149-80(172)34-22-28-57(11)165/h52-56,58-62,65-77,83-105,123-127,160-164,166-167,175-184H,19-51H2,1-18H3,(H2,130,170)(H2,131,171)(H2,132,185)(H,139,187)(H,140,188)(H,141,173)(H,142,168)(H,143,169)(H,144,197)(H,145,198)(H,146,194)(H,147,195)(H,148,199)(H,149,172)(H,150,189)(H,151,186)(H,152,191)(H,153,196)(H,154,190)(H,155,192)(H,156,193)(H4,133,134,137)(H4,135,136,138)/t54-,55-,56-,58-,59+,60+,61+,62+,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94-,95+,96+,97+,98+,99-,100-,101-,102+,103+,104-,105-,123-,124-,125-,126-,127-/m0/s1

Standard InChI Key: WSWZJYMIPMVBAO-SRBJTIRZSA-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: 3023.34	Molecular Weight (Monoisotopic): 3021.5493	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