1,1'-(2,2-bis((4-2,5,8,11,14,17,20,23,26,29-decaoxatriacontyl-1H-1,2,3-triazol-1-yl)methyl)propane-1,3-diyl)bis(4-2,5,8,11,14,17,20,23,26,29-decaoxatriacontyl-1H-1,2,3-triazole)

ID: ALA4458513

Chembl Id: CHEMBL4458513

PubChem CID: 155527236

Max Phase: Preclinical

Molecular Formula: C93H176N12O40

Molecular Weight: 2102.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOCCOCCOCCOCCOCCOCCOCCOCCOCc1cn(CC(Cn2cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)nn2)(Cn2cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)nn2)Cn2cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)nn2)nn1

Standard InChI:  InChI=1S/C93H176N12O40/c1-106-5-9-110-13-17-114-21-25-118-29-33-122-37-41-126-45-49-130-53-57-134-61-65-138-69-73-142-81-89-77-102(98-94-89)85-93(86-103-78-90(95-99-103)82-143-74-70-139-66-62-135-58-54-131-50-46-127-42-38-123-34-30-119-26-22-115-18-14-111-10-6-107-2,87-104-79-91(96-100-104)83-144-75-71-140-67-63-136-59-55-132-51-47-128-43-39-124-35-31-120-27-23-116-19-15-112-11-7-108-3)88-105-80-92(97-101-105)84-145-76-72-141-68-64-137-60-56-133-52-48-129-44-40-125-36-32-121-28-24-117-20-16-113-12-8-109-4/h77-80H,5-76,81-88H2,1-4H3

Standard InChI Key:  CQWCGDBUWFEXSB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4458513

   ---

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: 2102.48

Molecular Weight (Monoisotopic): 2101.2107

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. Fu L, Bi Y, Wu Y, Zhang S, Qi J, Li Y, Lu X, Zhang Z, Lv X, Yan J, Gao GF, Li X..  (2016)  Structure-Based Tetravalent Zanamivir with Potent Inhibitory Activity against Drug-Resistant Influenza Viruses.,  59  (13): [PMID:27341624] [10.1021/acs.jmedchem.6b00537]

Source

Source(1):

• Scientific Literature