(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)-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)-3-hydroxy-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: ALA4441369

PubChem CID: 155515064

Max Phase: Preclinical

Molecular Formula: C115H197N29O42

Molecular Weight: 2658.00

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](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/C115H197N29O42/c1-18-51(8)78(104(174)132-64(35-37-73(117)154)109(179)143-41-25-31-67(143)101(171)139-82(57(14)150)107(177)130-62(29-23-39-124-115(121)122)98(168)135-77(50(6)7)94(118)164)137-100(170)66-30-24-40-142(66)76(157)45-126-97(167)65(43-49(4)5)133-108(178)83(58(15)151)140-102(172)68-32-26-42-144(68)110(180)84(59(16)181-113-93(90(162)87(159)70(47-146)183-113)186-111-85(128-60(17)152)88(160)92(71(48-147)184-111)185-112-91(163)89(161)86(158)69(46-145)182-112)141-99(169)63(34-36-72(116)153)131-103(173)79(52(9)19-2)138-105(175)80(53(10)20-3)136-95(165)55(12)127-75(156)44-125-96(166)61(28-22-38-123-114(119)120)129-106(176)81(56(13)149)134-74(155)33-21-27-54(11)148/h49-53,55-59,61-71,77-93,111-113,145-147,149-151,158-163H,18-48H2,1-17H3,(H2,116,153)(H2,117,154)(H2,118,164)(H,125,166)(H,126,167)(H,127,156)(H,128,152)(H,129,176)(H,130,177)(H,131,173)(H,132,174)(H,133,178)(H,134,155)(H,135,168)(H,136,165)(H,137,170)(H,138,175)(H,139,171)(H,140,172)(H,141,169)(H4,119,120,123)(H4,121,122,124)/t51-,52-,53-,55-,56+,57+,58+,59+,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,77-,78-,79-,80-,81-,82-,83-,84-,85+,86-,87+,88+,89-,90-,91+,92+,93-,111-,112-,113-/m0/s1

Standard InChI Key: IYYUSLYAQCXAHJ-RZOMHTMRSA-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: 2658.00	Molecular Weight (Monoisotopic): 2656.4171	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