Asp-Glu-Val-Ser-Gly-Leu-Glu-Gln-Leu-Glu-Ser-Ile-Ile-Asn-Phe-Glu-Lys-Leu-Ala-Ala-Ala-Ala-Ala-Lys-NH2

ID: ALA4751216

PubChem CID: 162651165

Max Phase: Preclinical

Molecular Formula: C112H185N29O38

Molecular Weight: 2545.88

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](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC

Standard InChI: InChI=1S/C112H185N29O38/c1-18-56(11)88(111(178)136-76(48-80(117)145)108(175)135-75(46-63-27-21-20-22-28-63)107(174)132-68(32-37-82(147)148)99(166)128-66(30-24-26-42-114)98(165)133-73(44-53(5)6)104(171)124-61(16)94(161)122-59(14)92(159)120-58(13)91(158)121-60(15)93(160)123-62(17)95(162)126-65(90(118)157)29-23-25-41-113)141-112(179)89(57(12)19-2)140-109(176)78(51-143)137-102(169)70(34-39-84(151)152)131-106(173)74(45-54(7)8)134-101(168)67(31-36-79(116)144)129-100(167)69(33-38-83(149)150)130-105(172)72(43-52(3)4)125-81(146)49-119-97(164)77(50-142)138-110(177)87(55(9)10)139-103(170)71(35-40-85(153)154)127-96(163)64(115)47-86(155)156/h20-22,27-28,52-62,64-78,87-89,142-143H,18-19,23-26,29-51,113-115H2,1-17H3,(H2,116,144)(H2,117,145)(H2,118,157)(H,119,164)(H,120,159)(H,121,158)(H,122,161)(H,123,160)(H,124,171)(H,125,146)(H,126,162)(H,127,163)(H,128,166)(H,129,167)(H,130,172)(H,131,173)(H,132,174)(H,133,165)(H,134,168)(H,135,175)(H,136,178)(H,137,169)(H,138,177)(H,139,170)(H,140,176)(H,141,179)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)/t56-,57-,58-,59-,60-,61-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,87-,88-,89-/m0/s1

Standard InChI Key: YNNNIEMTMZHTBD-VWKWWSOVSA-N

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M  END

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: 2545.88	Molecular Weight (Monoisotopic): 2544.3435	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. Reintjens NRM,Tondini E,de Jong AR,Meeuwenoord NJ,Chiodo F,Peterse E,Overkleeft HS,Filippov DV,van der Marel GA,Ossendorp F,Codée JDC. (2020) Self-Adjuvanting Cancer Vaccines from Conjugation-Ready Lipid A Analogues and Synthetic Long Peptides., 63 (20.0): [PMID:32960056] [10.1021/acs.jmedchem.0c00851]

Asp-Glu-Val-Ser-Gly-Leu-Glu-Gln-Leu-Glu-Ser-Ile-Ile-Asn-Phe-Glu-Lys-Leu-Ala-Ala-Ala-Ala-Ala-Lys-NH2

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source