3,3'-(2-(5-oxo-17-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2,9,12,15-tetraoxa-6-azaheptadecyl)-2-pentacosa-10,12-diynamidopropane-1,3-diyl)bis(oxy)bis(N-(2-(2-(2-(2-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)ethoxy)ethoxy)ethoxy)ethyl)propanamide)

ID: ALA4558412

PubChem CID: 73291741

Max Phase: Preclinical

Molecular Formula: C80H144N4O34

Molecular Weight: 1706.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)NCCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C80H144N4O34/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-67(91)84-80(58-110-31-25-64(88)81-28-34-101-37-40-104-43-46-107-49-52-113-77-74(98)71(95)68(92)61(55-85)116-77,59-111-32-26-65(89)82-29-35-102-38-41-105-44-47-108-50-53-114-78-75(99)72(96)69(93)62(56-86)117-78)60-112-33-27-66(90)83-30-36-103-39-42-106-45-48-109-51-54-115-79-76(100)73(97)70(94)63(57-87)118-79/h61-63,68-79,85-87,92-100H,2-12,17-60H2,1H3,(H,81,88)(H,82,89)(H,83,90)(H,84,91)/t61-,62-,63-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+/m1/s1

Standard InChI Key:  JJOYPZLLTMIIHW-VZUOKGOHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4558412

   N-[1,3-bis[3-oxo-3-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylami

Molecule Features

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: 1706.03

Molecular Weight (Monoisotopic): 1704.9662

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. Schaeffer E, Sánchez-Fernández EM, Gonçalves-Pereira R, Flacher V, Lamon D, Duval M, Fauny JD, García Fernández JM, Mueller CG, Ortiz Mellet C..  (2019)  sp²-Iminosugar glycolipids as inhibitors of lipopolysaccharide-mediated human dendritic cell activation in vitro and of acute inflammation in mice in vivo.,  169  [PMID:30870792] [10.1016/j.ejmech.2019.02.078]

Source

Source(1):

• Scientific Literature