(S)-N1-((2S,3R)-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-(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)-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: ALA4442539

PubChem CID: 155515862

Max Phase: Preclinical

Molecular Formula: C123H210N30O47

Molecular Weight: 2861.20

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

Standard InChI: InChI=1S/C123H210N30O47/c1-19-53(8)82(111(186)141-67(36-38-77(125)164)116(191)152-42-26-32-70(152)108(183)149-87(114(189)139-65(30-24-40-132-123(129)130)105(180)144-81(52(6)7)101(126)176)60(15)193-120-99(97(174)93(170)74(49-156)197-120)199-118-89(136-62(17)161)95(172)91(168)72(47-154)195-118)146-107(182)69-31-25-41-151(69)80(167)46-134-104(179)68(44-51(4)5)142-115(190)88(61(16)194-121-100(98(175)94(171)75(50-157)198-121)200-119-90(137-63(18)162)96(173)92(169)73(48-155)196-119)150-109(184)71-33-27-43-153(71)117(192)86(59(14)160)148-106(181)66(35-37-76(124)163)140-110(185)83(54(9)20-2)147-112(187)84(55(10)21-3)145-102(177)57(12)135-79(166)45-133-103(178)64(29-23-39-131-122(127)128)138-113(188)85(58(13)159)143-78(165)34-22-28-56(11)158/h51-55,57-61,64-75,81-100,118-121,154-157,159-160,168-175H,19-50H2,1-18H3,(H2,124,163)(H2,125,164)(H2,126,176)(H,133,178)(H,134,179)(H,135,166)(H,136,161)(H,137,162)(H,138,188)(H,139,189)(H,140,185)(H,141,186)(H,142,190)(H,143,165)(H,144,180)(H,145,177)(H,146,182)(H,147,187)(H,148,181)(H,149,183)(H,150,184)(H4,127,128,131)(H4,129,130,132)/t53-,54-,55-,57-,58+,59+,60+,61+,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97-,98-,99-,100-,118-,119-,120-,121-/m0/s1

Standard InChI Key: VFKFASJVOZNLML-DQTSAPLQSA-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: 2861.20	Molecular Weight (Monoisotopic): 2859.4965	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