(2S,4S,5R,6R)-5-acetamido-2-((2S,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-5-acetamido-6-((2S,3S,4S,5S,6R)-2-((2R,3S,6S,9S,12S,15S,21S,24S)-3-((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)pyrrolidine-1-carbonyl)-6-(3-amino-3-oxopropyl)-9,12-di-sec-butyl-21-(3-guanidinopropyl)-24-((R)-1-hydroxyethyl)-15-methyl-5,8,11,14,17,20,23,26,30-nonaoxo-4,7,10,13,16,19,22,25-octaazahentriacontan-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: ALA4562818

PubChem CID: 155559951

Max Phase: Preclinical

Molecular Formula: C126H214N30O50

Molecular Weight: 2949.26

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@]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)CC

Standard InChI: InChI=1S/C126H214N30O50/c1-19-54(8)84(113(190)144-68(36-38-79(128)170)118(195)155-42-26-32-71(155)110(187)151-88(60(14)163)116(193)142-66(30-24-40-135-125(132)133)107(184)147-83(53(6)7)103(129)180)149-109(186)70-31-25-41-154(70)82(173)47-137-106(183)69(44-52(4)5)145-117(194)89(61(15)164)152-111(188)72-33-27-43-156(72)119(196)90(153-108(185)67(35-37-78(127)169)143-112(189)85(55(9)20-2)150-114(191)86(56(10)21-3)148-104(181)58(12)138-81(172)46-136-105(182)65(29-23-39-134-124(130)131)141-115(192)87(59(13)162)146-80(171)34-22-28-57(11)161)62(16)199-122-102(97(178)94(175)75(49-158)201-122)204-120-92(140-64(18)166)96(177)99(77(51-160)202-120)203-121-98(179)101(95(176)76(50-159)200-121)206-126(123(197)198)45-73(167)91(139-63(17)165)100(205-126)93(174)74(168)48-157/h52-56,58-62,65-77,83-102,120-122,157-160,162-164,167-168,174-179H,19-51H2,1-18H3,(H2,127,169)(H2,128,170)(H2,129,180)(H,136,182)(H,137,183)(H,138,172)(H,139,165)(H,140,166)(H,141,192)(H,142,193)(H,143,189)(H,144,190)(H,145,194)(H,146,171)(H,147,184)(H,148,181)(H,149,186)(H,150,191)(H,151,187)(H,152,188)(H,153,185)(H,197,198)(H4,130,131,134)(H4,132,133,135)/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-,120-,121-,122-,126-/m0/s1

Standard InChI Key: SKCUCGBTFITELV-UYYPNSIVSA-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: 2949.26	Molecular Weight (Monoisotopic): 2947.5125	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