6,25-Diaza-10,13,16,19,22-pentaoxa-7,26-dioxo-35,37-pentakontadiynyl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonylopyranosylonic Acid

ID: ALA1916374

Cas Number: 1261156-82-4

PubChem CID: 49837938

Max Phase: Preclinical

Molecular Formula: C54H95N3O16

Molecular Weight: 1042.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)NCCCCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1

Standard InChI:  InChI=1S/C54H95N3O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-48(62)56-31-34-68-36-38-70-40-42-71-41-39-69-37-35-67-33-29-49(63)55-30-26-24-27-32-72-54(53(65)66)43-46(60)50(57-45(2)59)52(73-54)51(64)47(61)44-58/h46-47,50-52,58,60-61,64H,3-13,18-44H2,1-2H3,(H,55,63)(H,56,62)(H,57,59)(H,65,66)/t46-,47+,50+,51+,52+,54+/m0/s1

Standard InChI Key:  VRJMVFQLUBTBKF-HBJHFNNESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1916374

   alpha-Neuraminic acid, N-acetyl-2-O-(7,26-dioxo-10,13,16,19,22-pentaoxa-6,25-diazapentaconta-35,37-diyn-1-yl)-

Molecule Features

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: 1042.36

Molecular Weight (Monoisotopic): 1041.6712

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. Aplander K, Marttila M, Manner S, Arnberg N, Sterner O, Ellervik U..  (2011)  Molecular wipes: application to epidemic keratoconjuctivitis.,  54  (19): [PMID:21838327] [10.1021/jm200545m]

Source

Source(1):

• Scientific Literature