(4R)-4-((2S)-2-(2-((3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-((2-tetradecylhexadecanoyloxy)methyl)tetrahydro-2H-pyran-4-yloxy)acetamido)butanamido)-5-amino-5-oxopentanoic acid

ID: ALA4097563

PubChem CID: 137659937

Max Phase: Preclinical

Molecular Formula: C49H90N4O12

Molecular Weight: 927.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](OCC(=O)N[C@@H](CC)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@@H]1O

Standard InChI: InChI=1S/C49H90N4O12/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-37(31-29-27-25-23-21-19-17-15-13-11-9-6-2)48(61)64-34-40-44(58)45(43(49(62)65-40)51-36(4)54)63-35-41(55)52-38(7-3)47(60)53-39(46(50)59)32-33-42(56)57/h37-40,43-45,49,58,62H,5-35H2,1-4H3,(H2,50,59)(H,51,54)(H,52,55)(H,53,60)(H,56,57)/t38-,39+,40+,43+,44+,45+,49?/m0/s1

Standard InChI Key: AAAAJHGLNDAXFP-VNKVACROSA-N

Molfile:

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M  END

Associated Targets(Human)

NOD2 Tclin Nucleotide-binding oligomerization domain-containing protein 2 (1613 Activities)

Discover Target: NOD2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NOD1 Tchem Nucleotide-binding oligomerization domain-containing protein 1 (1322 Activities)

Discover Target: NOD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NLRP3 Tchem NACHT, LRR and PYD domains-containing protein 3 (908 Activities)

Discover Target: NLRP3

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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 927.28	Molecular Weight (Monoisotopic): 926.6555	AlogP: 7.03	#Rotatable Bonds: 41
Polar Surface Area: 252.91	Molecular Species: ACID	HBA: 11	HBD: 7
#RO5 Violations: 4	HBA (Lipinski): 16	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 4.13	CX Basic pKa: ┄	CX LogP: 8.43	CX LogD: 5.36
Aromatic Rings: ┄	Heavy Atoms: 65	QED Weighted: 0.02	Np Likeness Score: 0.50

References

1. Effenberg R, Turánek Knötigová P, Zyka D, Čelechovská H, Mašek J, Bartheldyová E, Hubatka F, Koudelka Š, Lukáč R, Kovalová A, Šaman D, Křupka M, Barkocziova L, Kosztyu P, Šebela M, Drož L, Hučko M, Kanásová M, Miller AD, Raška M, Ledvina M, Turánek J.. (2017) Nonpyrogenic Molecular Adjuvants Based on norAbu-Muramyldipeptide and norAbu-Glucosaminyl Muramyldipeptide: Synthesis, Molecular Mechanisms of Action, and Biological Activities in Vitro and in Vivo., 60 (18): [PMID:28829599] [10.1021/acs.jmedchem.7b00593]

(4R)-4-((2S)-2-(2-((3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-((2-tetradecylhexadecanoyloxy)methyl)tetrahydro-2H-pyran-4-yloxy)acetamido)butanamido)-5-amino-5-oxopentanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source